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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.3k 612

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 186 35

  3. pyscf-forge pyscf-forge Public

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

    Python 35 32

  4. mpi4pyscf mpi4pyscf Public

    MPI parallelization for PySCF

    Python 33 18

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

    PySCF website and documentation

    TeX 27 63

  6. properties properties Public

    Molecular and crystal electromagnetic properties

    Python 18 9

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 186 Apache-2.0 35 40 (1 issue needs help) 12 Updated Mar 31, 2025
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,326 Apache-2.0 612 168 (8 issues need help) 8 Updated Mar 30, 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 35 Apache-2.0 32 9 6 Updated Mar 27, 2025
  • pyscf.github.io Public

    PySCF website and documentation

    pyscf/pyscf.github.io’s past year of commit activity
    TeX 27 Apache-2.0 63 15 3 Updated Mar 20, 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 Feb 4, 2025
  • properties Public

    Molecular and crystal electromagnetic properties

    pyscf/properties’s past year of commit activity
    Python 18 Apache-2.0 9 3 0 Updated Jan 2, 2025
  • pyscf-build-deps Public

    Dependent binaries for building PySCF pacakge

    pyscf/pyscf-build-deps’s past year of commit activity
    2 1 0 0 Updated Nov 21, 2024
  • mpi4pyscf Public

    MPI parallelization for PySCF

    pyscf/mpi4pyscf’s past year of commit activity
    Python 33 GPL-3.0 18 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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