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pyscf-doc Public
Forked from pyscf/pyscf.github.iopyscf-doc
TeX Apache License 2.0 UpdatedSep 29, 2024 -
pyscf Public
Forked from pyscf/pyscfPython module for quantum chemistry
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pyscf-forge Public
Forked from pyscf/pyscf-forgepyscf-forge is a collection of extensions for pyscf
Python Apache License 2.0 UpdatedAug 16, 2024 -
simple-dftd3 Public
Forked from dftd3/simple-dftd3reimplementation of the DFT-D3 program
Fortran GNU Lesser General Public License v3.0 UpdatedAug 9, 2024 -
libcint Public
general GTO integrals for quantum chemistry
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mpmath Public
Forked from mpmath/mpmathPython library for arbitrary-precision floating-point arithmetic
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 31, 2024 -
gpu4pyscf Public
Forked from pyscf/gpu4pyscf -
MCfun Public
Forked from Multi-collinear/MCfunMulti-collinear functional
Python Apache License 2.0 UpdatedMay 31, 2024 -
scipy Public
Forked from scipy/scipySciPy library main repository
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 3, 2024 -
qcint Public
An optimized libcint branch for X86 architecture
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mpi4pyscf Public
Forked from pyscf/mpi4pyscfMPI parallelization for PySCF
Python GNU General Public License v3.0 UpdatedDec 27, 2023 -
semiempirical Public
Forked from pyscf/semiempiricalSemi-empirical methods for PySCF
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xcfun Public
Forked from dftlibs/xcfunExchange-Correlation functionals with arbitrary order derivatives
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qiskit-nature-pyscf Public
Forked from qiskit-community/qiskit-nature-pyscfDocumentation at https://qiskit-community.github.io/qiskit-nature-pyscf/
Python Apache License 2.0 UpdatedNov 16, 2022 -
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numpy Public
Forked from numpy/numpyThe fundamental package for scientific computing with Python.
C BSD 3-Clause "New" or "Revised" License UpdatedOct 5, 2019 -
dispy Public
Forked from pgiri/dispyDistributed and Parallel Computing Framework with / for Python
Python Other UpdatedSep 22, 2019 -
geomeTRIC Public
Forked from leeping/geomeTRICGeometry optimization code that includes the TRIC coordinate system
Python Other UpdatedJul 15, 2019 -
schnetpack Public
Forked from atomistic-machine-learning/schnetpackSchNetPack - Deep Neural Networks for Atomistic Systems
Python Other UpdatedJun 7, 2019 -
OpenFermion-PySCF Public
Forked from quantumlib/OpenFermion-PySCFOpenFermion plugin to interface with the electronic structure package PySCF.
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pyberny Public
Forked from jhrmnn/pybernyMolecular structure optimizer