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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.5k 649

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 226 43

  3. pyscf-forge pyscf-forge Public

    pyscf-forge is a staging ground for code that may be suitable for pyscf-core

    Python 42 45

  4. pyscf.github.io pyscf.github.io Public

    PySCF website and documentation

    TeX 36 84

  5. mpi4pyscf mpi4pyscf Public

    MPI parallelization for PySCF

    Python 34 19

  6. properties properties Public

    Molecular and crystal electromagnetic properties

    Python 21 11

Repositories

Showing 10 of 30 repositories
  • gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    pyscf/gpu4pyscf’s past year of commit activity
    Cuda 226 Apache-2.0 43 40 (1 issue needs help) 9 Updated Nov 6, 2025
  • pyscf-forge Public

    pyscf-forge is a staging ground for code that may be suitable for pyscf-core

    pyscf/pyscf-forge’s past year of commit activity
    Python 42 Apache-2.0 45 10 10 Updated Nov 5, 2025
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,467 Apache-2.0 649 203 (8 issues need help) 13 Updated Oct 22, 2025
  • pyscf.github.io Public

    PySCF website and documentation

    pyscf/pyscf.github.io’s past year of commit activity
    TeX 36 Apache-2.0 84 15 3 Updated Oct 21, 2025
  • dispersion Public

    PySCF extensions for dispersion calculations

    pyscf/dispersion’s past year of commit activity
    Python 6 Apache-2.0 2 0 0 Updated Jun 9, 2025
  • properties Public

    Molecular and crystal electromagnetic properties

    pyscf/properties’s past year of commit activity
    Python 21 Apache-2.0 11 4 0 Updated May 5, 2025
  • pyscf-build-deps Public

    Dependent binaries for building PySCF pacakge

    pyscf/pyscf-build-deps’s past year of commit activity
    3 1 0 0 Updated Nov 20, 2024
  • mpi4pyscf Public

    MPI parallelization for PySCF

    pyscf/mpi4pyscf’s past year of commit activity
    Python 34 GPL-3.0 19 4 0 Updated Nov 1, 2024
  • rt Public
    pyscf/rt’s past year of commit activity
    Python 1 Apache-2.0 0 1 0 Updated Sep 18, 2024
  • pyscf-tblis Public

    A wrapper to call TBLIS functions

    pyscf/pyscf-tblis’s past year of commit activity
    Python 5 Apache-2.0 4 0 1 Updated Jul 7, 2024
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