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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.2k 577

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 138 24

  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 25 21

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

    PySCF website and documentation

    TeX 22 52

  6. properties properties Public

    Molecular and crystal electromagnetic properties

    Python 13 7

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 22 Apache-2.0 52 13 0 Updated Nov 6, 2024
  • gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    pyscf/gpu4pyscf’s past year of commit activity
    Cuda 138 GPL-3.0 24 25 (1 issue needs help) 5 Updated Nov 4, 2024
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,236 Apache-2.0 577 234 (5 issues need help) 16 Updated Nov 4, 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
  • 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 25 Apache-2.0 21 4 5 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
  • dispersion Public

    PySCF extensions for dispersion calculations

    pyscf/dispersion’s past year of commit activity
    Python 5 Apache-2.0 2 0 0 Updated Sep 15, 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
  • dmrgscf Public

    DMRG and DMRGSCF

    pyscf/dmrgscf’s past year of commit activity
    Python 9 Apache-2.0 8 1 1 Updated Mar 7, 2024
  • shciscf Public

    An interface to SHCI program Dice developed by Sharma group

    pyscf/shciscf’s past year of commit activity
    Python 7 Apache-2.0 11 3 0 Updated Jan 26, 2024
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