{"payload":{"feedbackUrl":"https://github.com/orgs/community/discussions/53140","repo":{"id":19384819,"defaultBranch":"master","name":"pyscf","ownerLogin":"pyscf","currentUserCanPush":false,"isFork":false,"isEmpty":false,"createdAt":"2014-05-02T18:42:25.000Z","ownerAvatar":"https://avatars.githubusercontent.com/u/38367334?v=4","public":true,"private":false,"isOrgOwned":true},"refInfo":{"name":"","listCacheKey":"v0:1727328848.0","currentOid":""},"activityList":{"items":[{"before":"ff8d81b71fc0a425b0a45ca55f53883221a33b5d","after":"410d9608a73ad3a507b3008a6f68549288ebfc33","ref":"refs/heads/master","pushedAt":"2024-09-26T05:33:31.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Release 2.7 (#2407)\n\n* Release 2.7","shortMessageHtmlLink":"Release 2.7 (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2513112220\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2407\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2407/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2407\">#2407</a>)"}},{"before":"e19c0b769a5b1963ff3838680785154700632638","after":"ff8d81b71fc0a425b0a45ca55f53883221a33b5d","ref":"refs/heads/master","pushedAt":"2024-09-26T04:09:11.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Updates for DF auxiliary basis generation (#2285)\n\n* Auxbasis with keyword etb\r\n\r\n* TODO: ORCA auto ABS\r\n\r\n* Fix autoaux\r\n\r\n* Update the default aug_etb settings\r\n\r\n* Make autoaux match bse implementation\r\n\r\n* Update autoaux tests\r\n\r\n* Restore mdf test\r\n\r\n* Update pyscf/df/addons.py\r\n\r\nCo-authored-by: Susi Lehtola <susi.lehtola@alumni.helsinki.fi>\r\n\r\n* Update comments\r\n\r\n* lint warnings\r\n\r\n* Improve df auxbasis output messages\r\n\r\n---------\r\n\r\nCo-authored-by: Susi Lehtola <susi.lehtola@alumni.helsinki.fi>","shortMessageHtmlLink":"Updates for DF auxiliary basis generation (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2367051963\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2285\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2285/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2285\">#2285</a>)"}},{"before":"136e416d739009bc3b3079a9f2cebf45f297609c","after":"e19c0b769a5b1963ff3838680785154700632638","ref":"refs/heads/master","pushedAt":"2024-09-26T04:08:40.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"The missing quadrature adjustment in treutler_ahlrichs radial grids (#2186)\n\n* The missing quadrature adjustment in treutler_ahlrichs radial grids.\r\n\r\n* Upgrade tests wrt the change of Treutler-Ahlrichs grids\r\n\r\n* Change default Treutler-Ahlrichs grids","shortMessageHtmlLink":"The missing quadrature adjustment in treutler_ahlrichs radial grids (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2264517546\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2186\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2186/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2186\">#…</a>"}},{"before":"943d39a970a3c30ce6cd73ac3c5bf386155d388e","after":"136e416d739009bc3b3079a9f2cebf45f297609c","ref":"refs/heads/master","pushedAt":"2024-09-24T21:51:52.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"add int1e_ovlp for fcidump to scf","shortMessageHtmlLink":"add int1e_ovlp for fcidump to scf"}},{"before":"3dc4547e518f06223f239ad57cbd21ad3f6f570f","after":"943d39a970a3c30ce6cd73ac3c5bf386155d388e","ref":"refs/heads/master","pushedAt":"2024-09-18T14:48:22.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"fix SymAdaptedGHF.eig for complex orbitals","shortMessageHtmlLink":"fix SymAdaptedGHF.eig for complex orbitals"}},{"before":"c67deaa39900d053935ab4d3bf944fb3e2470ae0","after":"3dc4547e518f06223f239ad57cbd21ad3f6f570f","ref":"refs/heads/master","pushedAt":"2024-09-07T16:49:47.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix FCI wfn symmetry validation code for Dooh symmetry (fix #2383)","shortMessageHtmlLink":"Fix FCI wfn symmetry validation code for Dooh symmetry (<span class=\"issue-keyword tooltipped tooltipped-se\" aria-label=\"This commit closes issue #2383.\">fix</span> <a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2482328401\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2383\" data-hovercard-type=\"issue\" data-hovercard-url=\"/pyscf/pyscf/issues/2383/hovercard\" href=\"https://github.com/pyscf/pyscf/issues/2383\">#2383</a>)"}},{"before":"5417cc2b2c8f7057a0ce6ac38c0a086444fb54eb","after":"c67deaa39900d053935ab4d3bf944fb3e2470ae0","ref":"refs/heads/master","pushedAt":"2024-09-07T16:49:08.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix bug in GHF-X2C dipole function (#2396)\n\n* Fix bug in GHF-X2C dipole function (fix #2393)\r\n\r\n* typo","shortMessageHtmlLink":"Fix bug in GHF-X2C dipole function (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2501299177\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2396\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2396/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2396\">#2396</a>)"}},{"before":"2231cece86787a599f72a856a93b6e94d51c8676","after":"5417cc2b2c8f7057a0ce6ac38c0a086444fb54eb","ref":"refs/heads/master","pushedAt":"2024-09-02T22:50:07.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"More efficient PBC-CDERI loading (#2392)\n\n* More efficient PBC-CDERI loading\r\n\r\n* correctness and readability\r\n\r\n* workaround for h5py bug\r\n\r\n* make requested changes\r\n\r\n* Correct slicing for non-datasets\r\n\r\n* Update docstring of _hstack_datasets\r\n\r\n---------\r\n\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"More efficient PBC-CDERI loading (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2494874766\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2392\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2392/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2392\">#2392</a>)"}},{"before":"d7d062d4a4ebbf77b848668fcd0f67106fe61a06","after":"2231cece86787a599f72a856a93b6e94d51c8676","ref":"refs/heads/master","pushedAt":"2024-09-01T04:21:11.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix PBC-TDDFT bugs and improve TDDFT eigenvalue solver (#2382)\n\n* Add lr_eig solver for TDHF eigenvalues\r\n\r\n* Fix complex conjugation bug in lr_eig\r\n\r\n* Improve _lr_eig\r\n\r\n* Update PBC-tddft using lr_eig\r\n\r\n* Restore davidson_nosym solver in linalg_helper\r\n\r\n* Simplify linalg_helper implementation\r\n\r\n* Debug kshift for PBC-TDHF\r\n\r\n* Fix kshift issue in KTDHF; Improve lr_eig\r\n\r\n* Fix integration bugs in MGGA functional for pbc-dft\r\n\r\n* tdhf code cleanup\r\n\r\n* Add lr_eigh\r\n\r\n* Add symmetry-adapted diagonalization in lr_eig\r\n\r\n* Update tduhf and tduks\r\n\r\n* Update tdghf, tdgks, tddhf, tddks\r\n\r\n* Using lr_eigh in PBC-tdscf modules\r\n\r\n* Update tests\r\n\r\n* Update docstring and comments","shortMessageHtmlLink":"Fix PBC-TDDFT bugs and improve TDDFT eigenvalue solver (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2481878031\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2382\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2382/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2382\">#2382</a>)"}},{"before":"a86ea0bcbe2d2e3b771e1e20027057a809004579","after":"d7d062d4a4ebbf77b848668fcd0f67106fe61a06","ref":"refs/heads/master","pushedAt":"2024-09-01T04:20:12.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Optimize nuclear hessian (#2241)\n\n* Remove chkfile dependency in hessian\r\n\r\n* Update krylov solver\r\n\r\n* Update cphf\r\n\r\n* Update hessian code\r\n\r\n* Update eph hessian\r\n\r\n* Fix a shape bug in ucphf\r\n\r\n* Remove duplicated code\r\n\r\n* clean up\r\n\r\n* Adjust tests\r\n\r\n* Update docstring of lib.linalg_helper.solve","shortMessageHtmlLink":"Optimize nuclear hessian (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2329375334\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2241\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2241/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2241\">#2241</a>)"}},{"before":"04ea1be1da909823acd8c397407512f20f354f0f","after":null,"ref":"refs/heads/2.7","pushedAt":"2024-08-29T06:25:00.000Z","pushType":"branch_deletion","commitsCount":0,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"}},{"before":"44b2a20a9ba7545861c115cae98ee66f31e13340","after":"a86ea0bcbe2d2e3b771e1e20027057a809004579","ref":"refs/heads/master","pushedAt":"2024-08-29T06:24:57.000Z","pushType":"pr_merge","commitsCount":4,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Population analysis for KSCF (#2216)\n\n* add mulliken_meta for kscf\r\n\r\n* bug fix for j-build in get_jk\r\n\r\n* bug fix for k-build in get_jk\r\n\r\n* clean up mulliken_meta\r\n\r\n* update k2gamma to_supercell_ao_integrals\r\n\r\n* update pop test for k2gamma\r\n\r\n* fix flake8\r\n\r\n* update ref pop/chg value in kscf tests\r\n\r\n* update comment\r\n\r\n* Update the docstring of mulliken_meta\r\n\r\n* Update docstring of mulliken_meta\r\n\r\n* Update kuhf.py\r\n\r\n---------\r\n\r\nCo-authored-by: hongzhouye <>\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"Population analysis for KSCF (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2301539105\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2216\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2216/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2216\">#2216</a>)"}},{"before":"10154e2582f691cfda3af0da29733152b836039a","after":"04ea1be1da909823acd8c397407512f20f354f0f","ref":"refs/heads/2.7","pushedAt":"2024-08-27T22:26:54.000Z","pushType":"force_push","commitsCount":0,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Population analysis for KSCF (#2216)\n\n* add mulliken_meta for kscf\r\n\r\n* bug fix for j-build in get_jk\r\n\r\n* bug fix for k-build in get_jk\r\n\r\n* clean up mulliken_meta\r\n\r\n* update k2gamma to_supercell_ao_integrals\r\n\r\n* update pop test for k2gamma\r\n\r\n* fix flake8\r\n\r\n* update ref pop/chg value in kscf tests\r\n\r\n* update comment\r\n\r\n* Update the docstring of mulliken_meta\r\n\r\n* Update docstring of mulliken_meta\r\n\r\n* Update kuhf.py\r\n\r\n---------\r\n\r\nCo-authored-by: hongzhouye <>\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"Population analysis for KSCF (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2301539105\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2216\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2216/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2216\">#2216</a>)"}},{"before":"3ca5a34288fca6217177a094000cfc1eb51dd67f","after":"44b2a20a9ba7545861c115cae98ee66f31e13340","ref":"refs/heads/master","pushedAt":"2024-08-27T04:56:13.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix dump_input order in Cell.build (#2385)\n\n* Fix dump_input order in Cell.build\r\n\r\n* Restores the test","shortMessageHtmlLink":"Fix dump_input order in Cell.build (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2486224632\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2385\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2385/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2385\">#2385</a>)"}},{"before":"b81f4ac1cfee94613ce7319bb17e6a9958f4c137","after":"3ca5a34288fca6217177a094000cfc1eb51dd67f","ref":"refs/heads/master","pushedAt":"2024-08-26T03:47:14.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Improve docstring and other fixes (#2377)\n\n* Add shls_slice kwarg for pyscf.df.incore (fix #1729)\r\n\r\n* Fix example 31-xc_value_on_grid.py (fix #1725)\r\n\r\n* Fix FCI wfn_symmetry example (fix #1726); simplify the fci direct_spin0_symm implementation\r\n\r\n* Update GHF-X2C docstrings (fix #1707)\r\n\r\n* Generating XC_CODES from libxc (fix #1692, #48)\r\n\r\n* Lint issues\r\n\r\n* Update copyright line (issue #1421)\r\n\r\n* Add example for BCCD (fix #1591)","shortMessageHtmlLink":"Improve docstring and other fixes (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2478350321\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2377\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2377/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2377\">#2377</a>)"}},{"before":"e678ddce5101fa779aaab9c2a06b795395c15f61","after":"b81f4ac1cfee94613ce7319bb17e6a9958f4c137","ref":"refs/heads/master","pushedAt":"2024-08-26T03:46:58.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Save cycle count (#1351)\n\n* Add a class to save iteration information and apply it to CCSD.\r\n\r\nSigned-off-by: Kazuhito Matsuda <kazuhito.matuda@gmail.com>\r\n\r\n* Reflect comments.\r\n\r\nSigned-off-by: Kazuhito Matsuda <kazuhito.matuda@gmail.com>\r\n\r\n* Simplify the storage of iteration info in ccsd\r\n\r\n---------\r\n\r\nSigned-off-by: Kazuhito Matsuda <kazuhito.matuda@gmail.com>\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"Save cycle count (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"1318890555\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/1351\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/1351/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/1351\">#1351</a>)"}},{"before":"e5cf63ec8b5c5c25a03bfe45d68ff9d23c13e6b6","after":"e678ddce5101fa779aaab9c2a06b795395c15f61","ref":"refs/heads/master","pushedAt":"2024-08-26T03:37:46.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"add total_cycles in the mf class (#1764)\n\n* add total_cycles in the mf class\r\n\r\nTherefore, the total number of cycles can be extracted from the attribution of mf class. With this attribute, when replacing the randomized dm0 with another predicted dm0, the total number of cycles can be extracted to compare the reduced number of cycles.\r\n\r\n* attribute name from total_cycles to scf_cycles \r\n\r\n To minimize ambiguity of attribute name.\r\n\r\n* Add docstring for the cycles attribute in SCF methods\r\n\r\n---------\r\n\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"add total_cycles in the mf class (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"1754377693\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/1764\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/1764/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/1764\">#1764</a>)"}},{"before":"72b045a791086017f1d406476d2a02db7bff640e","after":"e5cf63ec8b5c5c25a03bfe45d68ff9d23c13e6b6","ref":"refs/heads/master","pushedAt":"2024-08-25T23:51:37.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"deallocate memory in libxc interfaces","shortMessageHtmlLink":"deallocate memory in libxc interfaces"}},{"before":"c362ba7b4ffde4027b0953ed7b66ef50ac7240f1","after":"72b045a791086017f1d406476d2a02db7bff640e","ref":"refs/heads/master","pushedAt":"2024-08-23T21:29:40.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Rewrite _break_dm_spin_symm (#1841)\n\n* Rewrite _break_dm_spin_symm to form a doublet state density instead of zeroing out interatomic blocks of density matrix\r\n\r\n* Control breaksym algorithm using UHF attributes\r\n\r\n* Refactor UHF initial guess functions\r\n\r\n---------\r\n\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"Rewrite _break_dm_spin_symm (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"1865505549\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/1841\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/1841/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/1841\">#1841</a>)"}},{"before":"2b28565ea74aa1e9fba4d52be0106da1ffdb89f3","after":"c362ba7b4ffde4027b0953ed7b66ef50ac7240f1","ref":"refs/heads/master","pushedAt":"2024-08-23T01:30:47.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix numpy.unique inverse indices due to NumPy 2.0 API changes","shortMessageHtmlLink":"Fix numpy.unique inverse indices due to NumPy 2.0 API changes"}},{"before":"5204c15b64791835099dfd37bf54b2665d40e0af","after":"2b28565ea74aa1e9fba4d52be0106da1ffdb89f3","ref":"refs/heads/master","pushedAt":"2024-08-23T01:25:12.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"fix all ruff code C4 warnings","shortMessageHtmlLink":"fix all ruff code C4 warnings"}},{"before":"c238a015716648030f500b0a26b5cb8802e9bf4b","after":"5204c15b64791835099dfd37bf54b2665d40e0af","ref":"refs/heads/master","pushedAt":"2024-08-23T01:24:49.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Assert non-uniform mesh not being applied to FFT","shortMessageHtmlLink":"Assert non-uniform mesh not being applied to FFT"}},{"before":"b2b236b21d2455f9ba2ebbc92625ef647ce7b316","after":"c238a015716648030f500b0a26b5cb8802e9bf4b","ref":"refs/heads/master","pushedAt":"2024-08-23T01:24:18.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix SGX initialization issue (fix #2065)","shortMessageHtmlLink":"Fix SGX initialization issue (<span class=\"issue-keyword tooltipped tooltipped-se\" aria-label=\"This commit closes issue #2065.\">fix</span> <a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2117425941\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2065\" data-hovercard-type=\"issue\" data-hovercard-url=\"/pyscf/pyscf/issues/2065/hovercard\" href=\"https://github.com/pyscf/pyscf/issues/2065\">#2065</a>)"}},{"before":"57d091ee8135b52b3a0f5ee4878d69b5368a5aa6","after":"b2b236b21d2455f9ba2ebbc92625ef647ce7b316","ref":"refs/heads/master","pushedAt":"2024-08-23T01:23:06.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Bugs in ECP parser and integral code (fix #2363)","shortMessageHtmlLink":"Bugs in ECP parser and integral code (<span class=\"issue-keyword tooltipped tooltipped-se\" aria-label=\"This commit closes issue #2363.\">fix</span> <a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2460991774\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2363\" data-hovercard-type=\"issue\" data-hovercard-url=\"/pyscf/pyscf/issues/2363/hovercard\" href=\"https://github.com/pyscf/pyscf/issues/2363\">#2363</a>)"}},{"before":"cd10167b1f538ae62431805bea4b49efeb3d0b1e","after":"57d091ee8135b52b3a0f5ee4878d69b5368a5aa6","ref":"refs/heads/master","pushedAt":"2024-08-21T20:11:28.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix `examples/dft/31-xc_value_on_grid.py` (#2376)\n\n* fix example\r\n\r\n* fix minor\r\n\r\n* comment\r\n\r\n* unpack eval_rho correctly\r\n\r\n* Update 31-xc_value_on_grid.py\r\n\r\n---------\r\n\r\nCo-authored-by: Qiming Sun <osirpt.sun@gmail.com>","shortMessageHtmlLink":"Fix <code>examples/dft/31-xc_value_on_grid.py</code> (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2476995098\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2376\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2376/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2376\">#2376</a>)"}},{"before":"9c83d8a25ca7e03b7db57d1aacec304be49cc8ed","after":"cd10167b1f538ae62431805bea4b49efeb3d0b1e","ref":"refs/heads/master","pushedAt":"2024-08-21T15:30:59.000Z","pushType":"pr_merge","commitsCount":2,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Update tests","shortMessageHtmlLink":"Update tests"}},{"before":"df093594f27af8cebe546f08a38277f3e40bd63f","after":"9c83d8a25ca7e03b7db57d1aacec304be49cc8ed","ref":"refs/heads/master","pushedAt":"2024-08-16T17:57:11.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Enable spin-separated 3-RDMs (#2357)\n\n* Add spin-separated rdm123\r\n\r\n* Add test, fix lints, move example\r\n\r\n* Add requested asserts to fci/test","shortMessageHtmlLink":"Enable spin-separated 3-RDMs (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2458669056\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2357\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2357/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2357\">#2357</a>)"}},{"before":"3cd1b0d668ceb178bc634ad915b8201fe9ada439","after":"df093594f27af8cebe546f08a38277f3e40bd63f","ref":"refs/heads/master","pushedAt":"2024-08-16T05:46:22.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Improve smearning-ROHF (#2356)\n\n* Fix smearning-ROHF\r\n\r\n* Fix tests\r\n\r\n* Disable Smearing-ROHF","shortMessageHtmlLink":"Improve smearning-ROHF (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2457220455\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2356\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2356/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2356\">#2356</a>)"}},{"before":"bc36e37b0471a7e4950b51682cd5e9092b8b78b1","after":"3cd1b0d668ceb178bc634ad915b8201fe9ada439","ref":"refs/heads/master","pushedAt":"2024-08-16T05:45:09.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Improve PBC ECP accuracy (#2360)\n\n* Fix dump_input in Cell\r\n\r\n* Adjust ECP lattice sum (fix #2199)\r\n\r\n* Missing import\r\n\r\n* Some elements in pbc-nr_ecp are not zeroed out\r\n\r\n* Restore old ecp implementation\r\n\r\n* Restore incore.py\r\n\r\n* Remove unused imports","shortMessageHtmlLink":"Improve PBC ECP accuracy (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2459268936\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2360\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2360/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2360\">#2360</a>)"}},{"before":"a230db2764ab2b0b5a0a5e2566f587e9a11e1523","after":"bc36e37b0471a7e4950b51682cd5e9092b8b78b1","ref":"refs/heads/master","pushedAt":"2024-08-15T06:25:54.000Z","pushType":"pr_merge","commitsCount":1,"pusher":{"login":"sunqm","name":"Qiming Sun","path":"/sunqm","primaryAvatarUrl":"https://avatars.githubusercontent.com/u/1524636?s=80&v=4"},"commit":{"message":"Fix define_xc example (#2364)\n\n* Update FCI example\r\n\r\n* Add HFX on grids (fix #2011)\r\n\r\n* Fix define_xc regarding the new eval_xc_eff in numint (fix #2092)\r\n\r\n* syntax issue\r\n\r\n* Fix tests","shortMessageHtmlLink":"Fix define_xc example (<a class=\"issue-link js-issue-link\" data-error-text=\"Failed to load title\" data-id=\"2461467091\" data-permission-text=\"Title is private\" data-url=\"https://github.com/pyscf/pyscf/issues/2364\" data-hovercard-type=\"pull_request\" data-hovercard-url=\"/pyscf/pyscf/pull/2364/hovercard\" href=\"https://github.com/pyscf/pyscf/pull/2364\">#2364</a>)"}}],"hasNextPage":true,"hasPreviousPage":false,"activityType":"all","actor":null,"timePeriod":"all","sort":"DESC","perPage":30,"startCursor":"Y3Vyc29yOnYyOpK7MjAyNC0wOS0yNlQwNTozMzozMS4wMDAwMDBazwAAAATBEl2C","endCursor":"Y3Vyc29yOnYyOpK7MjAyNC0wOC0xNVQwNjoyNTo1NC4wMDAwMDBazwAAAASa7lrI"}},"title":"Activity · pyscf/pyscf"}