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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.6k 684

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 290 56

  3. pyscf-forge pyscf-forge Public

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

    Python 46 56

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

    PySCF website and documentation

    TeX 39 86

  5. mpi4pyscf mpi4pyscf Public

    MPI parallelization for PySCF

    Python 34 19

  6. properties properties Public

    Molecular and crystal electromagnetic properties

    Python 24 15

Repositories

Showing 10 of 30 repositories
  • pyscf.github.io Public

    PySCF website and documentation

    pyscf/pyscf.github.io’s past year of commit activity
    TeX 39 Apache-2.0 86 15 2 Updated Mar 30, 2026
  • gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    pyscf/gpu4pyscf’s past year of commit activity
    Cuda 290 Apache-2.0 56 60 (1 issue needs help) 14 Updated Mar 30, 2026
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,550 Apache-2.0 684 230 (8 issues need help) 18 Updated Mar 29, 2026
  • 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 46 Apache-2.0 56 6 4 Updated Mar 26, 2026
  • dispersion Public

    PySCF extensions for dispersion calculations

    pyscf/dispersion’s past year of commit activity
    Python 6 Apache-2.0 6 0 0 Updated Feb 17, 2026
  • properties Public

    Molecular and crystal electromagnetic properties

    pyscf/properties’s past year of commit activity
    Python 24 Apache-2.0 15 6 1 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 8, 2024
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