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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.3k 600

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 168 28

  3. mpi4pyscf mpi4pyscf Public

    MPI parallelization for PySCF

    Python 33 18

  4. pyscf-forge pyscf-forge Public

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

    Python 32 28

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

    PySCF website and documentation

    TeX 26 58

  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 168 Apache-2.0 28 33 (1 issue needs help) 9 Updated Jan 29, 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 32 Apache-2.0 28 6 4 Updated Jan 28, 2025
  • dispersion Public

    PySCF extensions for dispersion calculations

    pyscf/dispersion’s past year of commit activity
    Python 6 Apache-2.0 2 0 1 Updated Jan 27, 2025
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,284 Apache-2.0 600 165 (8 issues need help) 13 Updated Jan 26, 2025
  • pyscf.github.io Public

    PySCF website and documentation

    pyscf/pyscf.github.io’s past year of commit activity
    TeX 26 Apache-2.0 58 14 2 Updated Jan 23, 2025
  • properties Public

    Molecular and crystal electromagnetic properties

    pyscf/properties’s past year of commit activity
    Python 18 Apache-2.0 9 2 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 20, 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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