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@isi-nlp @cclib @ReScience @LambrechtLab @sstsimulator @spack @isi-vista @algorithm-archivists
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  1. cclib/cclib cclib/cclib Public

    Parsers and algorithms for computational chemistry logfiles

    Python 409 182

  2. psi4/psi4numpy psi4/psi4numpy Public

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 397 170

  3. pymolresponse pymolresponse Public

    Molecular frequency-dependent response properties for arbitrary operators

    Python 12 3

  4. boys boys Public

    Multiple algorithms for calculating the Boys function

    Rust 4

  5. rchem rchem Public

    Ab initio quantum chemistry in Rust from scratch

    Rust 16 1

  6. dissertation dissertation Public

    PhD dissertation

    TeX