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@isi-nlp @cclib @ReScience @LambrechtLab @sstsimulator @spack @isi-vista @algorithm-archivists

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  1. libresponse libresponse Public

    Forked from LambrechtLab/libresponse

    A library for solving (linear) response equations in quantum chemistry

    C 1 1

  2. pymolresponse pymolresponse Public

    Molecular frequency-dependent response properties for arbitrary operators

    Python 9 3

  3. cclib/cclib cclib/cclib Public

    Parsers and algorithms for computational chemistry logfiles

    Python 336 168

  4. psi4/psi4numpy psi4/psi4numpy Public

    Combining Psi4 and Numpy for education and development.

    Jupyter Notebook 346 159

  5. boys boys Public

    Multiple algorithms for calculating the Boys function

    Rust

  6. rchem rchem Public

    Ab initio quantum chemistry in Rust from scratch

    Rust 12