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  1. Parsers and algorithms for computational chemistry logfiles

    Python 409 182

  2. Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 397 170

  3. Molecular frequency-dependent response properties for arbitrary operators

    Python 12 3

  4. Multiple algorithms for calculating the Boys function

    Rust 4

  5. Ab initio quantum chemistry in Rust from scratch

    Rust 16 1