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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 336 168

  2. psi4/psi4numpy psi4/psi4numpy Public

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 348 159

  3. pymolresponse pymolresponse Public

    Molecular frequency-dependent response properties for arbitrary operators

    Python 9 3

  4. boys boys Public

    Multiple algorithms for calculating the Boys function

    Rust

  5. rchem rchem Public

    Ab initio quantum chemistry in Rust from scratch

    Rust 12

  6. dissertation dissertation Public

    PhD dissertation

    TeX