Update version tag. #145
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Update version tag. #145
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knc6
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Feb 23, 2021
* Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]>
knc6
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Feb 24, 2021
* develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Version update. * Adding Qiskit. * Fix travis. * Fix travis. Co-authored-by: Brian DeCost <[email protected]>
knc6
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Mar 6, 2021
* Minor fix in figshare and spectrum. * Setup requirement change.
knc6
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Mar 6, 2021
* Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]>
knc6
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Mar 14, 2021
* Update graphs.py * Uncertainty module added. (#124) * Uncertainty module added. * Adding quantile lgbm code. * Adding quantile lgbm code. * Adding quantile lgbm code. * Adding test for quantile lgbm code * Adding quantile lgbm code. * Magnetic setup and Uncertainty AI module update. (#125) * Version change. * Version change, magmom atoms added, classification models save updates. * Update and rename LICENSE to LICENSE.rst * Delete jarvisdft.xsl * Delete jarvisff.xsl * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Added OQMD, MP, QM9 CFID datasets and VASP API XML update for phonons. (#130) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * Update config.yml * Update README.rst * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * XRD DB making bug fix, scattering.json update. (#131) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. Co-authored-by: tavazza <[email protected]> Co-authored-by: Brian DeCost <[email protected]>
knc6
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that referenced
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Mar 14, 2021
* Version change, magmom atoms added, classification models save updates. * Update and rename LICENSE to LICENSE.rst * Delete jarvisdft.xsl * Delete jarvisff.xsl * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Added OQMD, MP, QM9 CFID datasets and VASP API XML update for phonons. (#130) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * Update config.yml * Update README.rst * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * XRD DB making bug fix, scattering.json update. (#131) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. Co-authored-by: Brian DeCost <[email protected]>
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* Delete jarvisdft.xsl * Delete jarvisff.xsl * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Added OQMD, MP, QM9 CFID datasets and VASP API XML update for phonons. (#130) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * Update config.yml * Update README.rst * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * XRD DB making bug fix, scattering.json update. (#131) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. Co-authored-by: Brian DeCost <[email protected]>
knc6
added a commit
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Apr 12, 2021
…tures, STEM image, Working with fractional coordinates cif files, reduced formula fix added (#157) * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. Co-authored-by: Brian DeCost <[email protected]>
knc6
added a commit
that referenced
this pull request
Apr 19, 2021
* Linting fix, new version release. * Develop (#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. Co-authored-by: Brian DeCost <[email protected]>
knc6
added a commit
that referenced
this pull request
Apr 19, 2021
* VASP task update. * Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. Co-authored-by: Brian DeCost <[email protected]>
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* Wannier update (#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. Co-authored-by: Brian DeCost <[email protected]>
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* Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. Co-authored-by: Brian DeCost <[email protected]>
knc6
added a commit
that referenced
this pull request
Apr 30, 2021
* Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. Co-authored-by: Brian DeCost <[email protected]>
knc6
added a commit
that referenced
this pull request
May 3, 2021
* Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. Co-authored-by: Brian DeCost <[email protected]>
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added a commit
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May 17, 2021
* Increase coverage. (#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. Co-authored-by: Brian DeCost <[email protected]>
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* phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. * Image blob angle analysis for STM,figshare STM. * MAD added. * Remove XSD. * Update .travis.yml * Delete .travis.yml Co-authored-by: Brian DeCost <[email protected]>
knc6
added a commit
that referenced
this pull request
May 26, 2021
* Poscar format fix. (#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (#147) * Update version tag. (#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. * Image blob angle analysis for STM,figshare STM. * MAD added. * Remove XSD. * Update .travis.yml * Delete .travis.yml * Update QE outputs. * QE DB maker for TB project added. * QE DB maker minor update. * Unit update in QE XML. * QE ProjHam added. * Minor ProjXML reader fix. * Minor ProjXML reader fix. * Create .readthedocs.yml * Check doctest. * Check doctest. * Update Makefile * Update conf.py * Update conf.py * Update index.rst * Update conf.py * Update conf.py * Check doctest. * Update .readthedocs.yml * Update .readthedocs.yml * Update .readthedocs.yml * Update .readthedocs.yml * Update conf.py * Delete requirements.txt * Update .readthedocs.yml * Update .readthedocs.yml * Update .readthedocs.yml * Update conf.py * Rename .readthedocs.yml to .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Create requirements.txt * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update conf.py * Update conf.py * Update conf.py * Update index.rst * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update conf.py * Update conf.py * Update conf.py * Update conf.py * Update Makefile * Autodoc. * Update conf.py * Update conf.py * Update index.rst * Update conf.py * Update index.rst * Update conf.py * Update conf.py * Update requirements.txt * After first successful sphinx-AutoAPI build. * Ignore tests. * Update conf. * Update index rst * Update index rst * Delete modules.rst * Delete modules.rst. * Show code. * Do not show code. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Do not show code. * Update index.rst. * Version update. * README update. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
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to RamyaGuru/jarvis
that referenced
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Aug 9, 2022
* Minor fix in figshare and spectrum. * Setup requirement change.
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Version update. * Adding Qiskit. * Fix travis. * Fix travis. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* Update graphs.py * Uncertainty module added. (usnistgov#124) * Uncertainty module added. * Adding quantile lgbm code. * Adding quantile lgbm code. * Adding quantile lgbm code. * Adding test for quantile lgbm code * Adding quantile lgbm code. * Magnetic setup and Uncertainty AI module update. (usnistgov#125) * Version change. * Version change, magmom atoms added, classification models save updates. * Update and rename LICENSE to LICENSE.rst * Delete jarvisdft.xsl * Delete jarvisff.xsl * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Added OQMD, MP, QM9 CFID datasets and VASP API XML update for phonons. (usnistgov#130) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * Update config.yml * Update README.rst * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * XRD DB making bug fix, scattering.json update. (usnistgov#131) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (usnistgov#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. Co-authored-by: tavazza <[email protected]> Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
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Aug 9, 2022
* Version change, magmom atoms added, classification models save updates. * Update and rename LICENSE to LICENSE.rst * Delete jarvisdft.xsl * Delete jarvisff.xsl * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Added OQMD, MP, QM9 CFID datasets and VASP API XML update for phonons. (usnistgov#130) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * Update config.yml * Update README.rst * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * XRD DB making bug fix, scattering.json update. (usnistgov#131) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (usnistgov#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. Co-authored-by: Brian DeCost <[email protected]>
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Aug 9, 2022
* Delete jarvisdft.xsl * Delete jarvisff.xsl * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Added OQMD, MP, QM9 CFID datasets and VASP API XML update for phonons. (usnistgov#130) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * Update config.yml * Update README.rst * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * XRD DB making bug fix, scattering.json update. (usnistgov#131) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (usnistgov#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
…tures, STEM image, Working with fractional coordinates cif files, reduced formula fix added (usnistgov#157) * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Develop (usnistgov#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* Linting fix, new version release. * Develop (usnistgov#134) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Update README.rst * Wannier update. * Version update. * VASP task update. * Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
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Aug 9, 2022
* VASP task update. * Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. Co-authored-by: Brian DeCost <[email protected]>
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Aug 9, 2022
* Wannier update (usnistgov#136) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. Co-authored-by: Brian DeCost <[email protected]>
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Aug 9, 2022
* Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
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Aug 9, 2022
* Increase coverage. (usnistgov#137) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* phonopy TB. * phonopy TB. * Versionupdate. * Wannier TB for phonons (usnistgov#138) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Create CODE_OF_CONDUCT.md (usnistgov#139) * Update README.rst * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. * Image blob angle analysis for STM,figshare STM. * MAD added. * Remove XSD. * Update .travis.yml * Delete .travis.yml Co-authored-by: Brian DeCost <[email protected]>
RamyaGuru
pushed a commit
to RamyaGuru/jarvis
that referenced
this pull request
Aug 9, 2022
* Poscar format fix. (usnistgov#142) * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Minor fix in figshare and spectrum. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor fix in figshare and spectrum. (usnistgov#143) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Fix POSCAR order issue. * Version change. * Poscar write fix, CIF reader fix. * Develop (usnistgov#141) * Added OQMD, MP, QM9 CFID datasets. * Added OQMD, MP, QM9 CFID datasets. * vasp2xml schema update. * Update config.yml * XRD DB making bug fix, scattering.json update. * Minor bug fix in vasp_to_xml.py * Add license. * Add license, pin versions * Remove circle. * Update shell.nix * Vasprun single element bug fix. * Minor updates. * DB XML and VASP Workflow fix. * AFLOW CFID added, VASP_PSP_DIR fix. * Linting fix, new version release. * Wannier update. * Version update. * VASP task update. * Tempfile for downloading zipfiles. * Pypi fix. * Pypi fix. * Updated wannier, vasp2xml, increased tests. * Update setup.py * Update action_build.yml * Speed up test. * Update DatasetSummary.rst * Update outputs.py * Enforce nk1==nk2 in spillage. * Update test_spillage.py * Multiple updates. * Magtest update. * Version update. * Update README.rst * Update README.rst * WannierTB Phonons. * phonopy TB. * phonopy TB. * Versionupdate. * QAlgo * Atoms POSCAR Order update. * Qiskit tests. * Lint fix. * Wien2K extra test, ene file. * WT. * WT added. * Qiskit depedendence. * Qiskit version. * Qiskit version. * Qiskit version. * Update requirements-ci.txt * Update requirements-ci.txt * Update action_build.yml * Update shell.nix * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Ignore QAlgo tests. * Make qiskit work. * Make qiskit work. * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Update action_build.yml * Delete __init__.py * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Qiskit fix attempt. * Pennylane fix attempt. * Update test_hermsolver.py * Test ham. * Test ham. * Update inputs.py * Test ham. * Update action_build.yml * Update inputs.py * Create __init__.py * Test ham. * Update test_hermsolver.py * Update test_hermsolver.py * Test Circuit. * Update test_hermsolver.py * Update action_build.yml * Aer * Aer . * Var circuit added. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Increase test coverage, ASE, Tequila, Qiskit. * Ready for master branch. * Update shell.nix * Update __init__.py * Version change. * Minor fix in figshare and spectrum. * Update README.rst * Lint fix. * Minor update. * Update figshare.py * Fix build. * Update README.rst * docs update. * Setup requirement change. * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst * Update README.rst * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * develop (usnistgov#147) * Update version tag. (usnistgov#145) * Minor fix in figshare and spectrum. * Setup requirement change. * Cleanup graph (usnistgov#146) * revert jarvis.core.graph adjacency matrix weights to interatomic distances * remove jarvis.core.graph.Graph edges with bond length past threshold max_cut * fix jarvis.core.graph.Graph.adjacency_matrix to support sparse graphs (with no self edges), and update test file to reflect removal of self edges as well * Update README.rst Co-authored-by: Brian DeCost <[email protected]> * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Travis update. * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Update requirements-for-ci-only.txt * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Adding Qiskit. * Version update. * Version update. * Adding Qiskit. * Adding Qiskit. * Fix travis. * Fix travis. * Fix travis. * Fix travis. * VASP outputs bug fix. * Optics module and Dos module of VASP fixed. * Fixing commit. * Lint fix. * Update inputs.py * Version update. * README update. * Graph and dataset update. * Graph and dataset update. * Graph and dataset update. * Graph module update. * More datasets added. * Update .travis.yml * Update .travis.yml * Exclude tequila tests. * Exclude tequila tests. * Extra tests. * Pytest-cov added. * Update action_build.yml * Update action_build.yml * Covergae update. * Covergae update. * StructureDataset test added. * Graph tests fixed. * Figshare update. * STM image links added. * Update test_figshare.py * Update test_figshare.py * Update .travis.yml * Update .travis.yml * Cache github action attempt. * DB update. * Update action. * DB update. * Figshare test update. * JARVIS-FF DB added. * Try to increase coverage. * Polymer genome added. * Graph update. * Graph update. * Graph update. * Figshare update. * Version update. * Figshare update. * Hot encoded species. * STEM with Convolution and Pyprismatic added. * STEM Conv update. * Atoms module update. * Lorentzian fix. * Digitized features added. * Graph angle,prdf added. QE parser update. * Update outputs.py * Graph angle update and cif2cell added. * Reduced formula fix and linting fix. * Test minor fix. * Graph tests update. * Pytestfix. * See also check url in xml * See also check url in xml * Phonopy run update. * Graph update with torch angle. * Get all neighbors routine bug fix. * Figshare lint fix. * Version update, IR extended, graph torch fix. * Fix IR pytest. * IR test fix. * Cache graph dataset (usnistgov#161) * modify graph StructureDataset to enable/disable computation of atomistic line graph. * fix line length setting in black configuration and fix jarvis.core.specie and jarvis.core.graphs * pin pennylane version to 0.14.1 in GH build action. * update graph dataloader test. * fix pennylane version pinning and fix missing pandas.DataFrame in dataloader test. * bump version number. * README update. * Bandgap based on occupation tolerance added to Vasprun. * id_tag update. * Version update * Remove cif2cell dependence. * Version update. * Version update. * Queue jobs update. * Version ,VASP DB Maker, IR module update. * Lint fix. * Remove unnecessary xml files. * IR test fix. * Image blob angle analysis for STM,figshare STM. * MAD added. * Remove XSD. * Update .travis.yml * Delete .travis.yml * Update QE outputs. * QE DB maker for TB project added. * QE DB maker minor update. * Unit update in QE XML. * QE ProjHam added. * Minor ProjXML reader fix. * Minor ProjXML reader fix. * Create .readthedocs.yml * Check doctest. * Check doctest. * Update Makefile * Update conf.py * Update conf.py * Update index.rst * Update conf.py * Update conf.py * Check doctest. * Update .readthedocs.yml * Update .readthedocs.yml * Update .readthedocs.yml * Update .readthedocs.yml * Update conf.py * Delete requirements.txt * Update .readthedocs.yml * Update .readthedocs.yml * Update .readthedocs.yml * Update conf.py * Rename .readthedocs.yml to .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Create requirements.txt * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update conf.py * Update conf.py * Update conf.py * Update index.rst * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update .readthedocs.yaml * Update conf.py * Update conf.py * Update conf.py * Update conf.py * Update Makefile * Autodoc. * Update conf.py * Update conf.py * Update index.rst * Update conf.py * Update index.rst * Update conf.py * Update conf.py * Update requirements.txt * After first successful sphinx-AutoAPI build. * Ignore tests. * Update conf. * Update index rst * Update index rst * Delete modules.rst * Delete modules.rst. * Show code. * Do not show code. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Add toctree. * Do not show code. * Update index.rst. * Version update. * README update. Co-authored-by: Brian DeCost <[email protected]>
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