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1. psi4/psi4 psi4/psi4 Public

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++ 979 448

2. opt_einsum opt_einsum Public

   ⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

   Python 862 68

3. MolSSI/QCFractal MolSSI/QCFractal Public

   A distributed compute and database platform for quantum chemistry.

   Python 148 48

4. psi4/psi4numpy psi4/psi4numpy Public

   Combining Psi4 and Numpy for education and development.

   Jupyter Notebook 346 159

5. MolSSI/cookiecutter-cms MolSSI/cookiecutter-cms Public

   Python-centric Cookiecutter for Molecular Computational Chemistry Packages

   Python 398 90

6. gau2grid gau2grid Public

   Fast computation of a gaussian and its derivative on a grid.

   Python 29 16