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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.5k 676

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 280 56

  3. pyscf-forge pyscf-forge Public

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

    Python 44 54

  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 13

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 280 Apache-2.0 56 58 (1 issue needs help) 11 Updated Mar 13, 2026
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,539 Apache-2.0 676 231 (8 issues need help) 16 Updated Mar 13, 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 44 Apache-2.0 54 6 5 Updated Mar 12, 2026
  • 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 1 Updated Mar 6, 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 13 6 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 8, 2024
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