pyscf

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1. pyscf pyscf Public

   Python module for quantum chemistry

   Python 1.7k 750

2. gpu4pyscf gpu4pyscf Public

   A plugin to use Nvidia GPU in PySCF package

   Cuda 359 90

3. pyscf-forge pyscf-forge Public

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

   Python 56 69

4. pyscf.github.io pyscf.github.io Public

   PySCF website and documentation

   TeX 43 87

5. mpi4pyscf mpi4pyscf Public

   MPI parallelization for PySCF

   Python 38 19

6. properties properties Public

   Molecular and crystal electromagnetic properties

   Python 29 15