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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.2k 561

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 107 18

  3. mpi4pyscf mpi4pyscf Public

    MPI parallelization for PySCF

    Python 32 17

  4. pyscf-forge pyscf-forge Public

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

    Python 21 17

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

    PySCF website and documentation

    TeX 17 39

  6. PySCF_Tutorial PySCF_Tutorial Public

    Forked from nmardirossian/PySCF_Tutorial

    Jupyter Notebook 12 9

Repositories

Showing 10 of 29 repositories
  • pyscf Public

    Python module for quantum chemistry

    pyscf/pyscf’s past year of commit activity
    Python 1,181 Apache-2.0 561 294 (6 issues need help) 25 Updated Jul 26, 2024
  • pyscf.github.io Public

    PySCF website and documentation

    pyscf/pyscf.github.io’s past year of commit activity
    TeX 17 Apache-2.0 39 10 0 Updated Jul 25, 2024
  • gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    pyscf/gpu4pyscf’s past year of commit activity
    Cuda 107 GPL-3.0 18 19 (1 issue needs help) 2 Updated Jul 25, 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 21 Apache-2.0 17 3 0 Updated Jul 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 0 Updated Jul 8, 2024
  • mpi4pyscf Public

    MPI parallelization for PySCF

    pyscf/mpi4pyscf’s past year of commit activity
    Python 32 GPL-3.0 17 6 0 Updated Jun 1, 2024
  • dispersion Public

    PySCF extensions for dispersion calculations

    pyscf/dispersion’s past year of commit activity
    Python 4 Apache-2.0 1 0 0 Updated May 1, 2024
  • dmrgscf Public

    DMRG and DMRGSCF

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

    An interface to SHCI program Dice developed by Sharma group

    pyscf/shciscf’s past year of commit activity
    Python 5 Apache-2.0 10 3 0 Updated Jan 26, 2024
  • properties Public

    Molecular and crystal electromagnetic properties

    pyscf/properties’s past year of commit activity
    Python 12 Apache-2.0 6 3 0 Updated Jan 25, 2024
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