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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.4k 634

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 208 45

  3. pyscf-forge pyscf-forge Public

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

    Python 37 39

  4. mpi4pyscf mpi4pyscf Public

    MPI parallelization for PySCF

    Python 34 19

  5. pyscf.github.io pyscf.github.io Public

    PySCF website and documentation

    TeX 32 74

  6. properties properties Public

    Molecular and crystal electromagnetic properties

    Python 20 10

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 208 Apache-2.0 45 45 (1 issue needs help) 14 Updated Jul 14, 2025
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,387 Apache-2.0 634 184 (8 issues need help) 11 Updated Jul 12, 2025
  • pyscf.github.io Public

    PySCF website and documentation

    pyscf/pyscf.github.io’s past year of commit activity
    TeX 32 Apache-2.0 74 17 4 Updated Jul 10, 2025
  • dispersion Public

    PySCF extensions for dispersion calculations

    pyscf/dispersion’s past year of commit activity
    Python 6 Apache-2.0 4 0 0 Updated Jun 9, 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 37 Apache-2.0 39 9 7 Updated Jun 1, 2025
  • properties Public

    Molecular and crystal electromagnetic properties

    pyscf/properties’s past year of commit activity
    Python 20 Apache-2.0 10 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 8, 2024
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