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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.
A distributed compute and database platform for quantum chemistry.
Combining Psi4 and Numpy for education and development.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Fast computation of a gaussian and its derivative on a grid.
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