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pyscf

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  1. pyscf pyscf Public

    Python module for quantum chemistry

    Python 1.4k 633

  2. gpu4pyscf gpu4pyscf Public

    A plugin to use Nvidia GPU in PySCF package

    Cuda 206 45

  3. pyscf-forge pyscf-forge Public

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

    Python 37 38

  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

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