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@MolSSI

The Molecular Science Software Institute

A nexus for science, education, and cooperation serving the worldwide community of computational molecular scientists. [MolSSI]

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  1. cookiecutter-cms cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    Python 424 91

  2. MIRP MIRP Public

    MolSSI Integral Reference Project

    C 25 2

  3. QCSchema QCSchema Public

    A Schema for Quantum Chemistry

    Python 100 37

  4. QCFractal QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 153 51

  5. QCEngine QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python 182 81

  6. QCElemental QCElemental Public

    Periodic table, physical constants, and molecule parsing for quantum chemistry.

    Python 163 73

Repositories

Showing 10 of 57 repositories
  • cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    MolSSI/cookiecutter-cms’s past year of commit activity
    Python 424 MIT 91 18 6 Updated May 9, 2025
  • QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    MolSSI/QCFractal’s past year of commit activity
    Python 153 BSD-3-Clause 51 31 4 Updated May 7, 2025
  • QCArchive-DowApp Public
    MolSSI/QCArchive-DowApp’s past year of commit activity
    0 0 0 0 Updated May 6, 2025
  • QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    MolSSI/QCEngine’s past year of commit activity
    Python 182 BSD-3-Clause 81 39 (1 issue needs help) 20 Updated May 3, 2025
  • QCElemental Public

    Periodic table, physical constants, and molecule parsing for quantum chemistry.

    MolSSI/QCElemental’s past year of commit activity
    Python 163 BSD-3-Clause 73 33 (1 issue needs help) 15 Updated Apr 25, 2025
  • QCArchiveDemos Public

    Demo notebooks for QCArchive

    MolSSI/QCArchiveDemos’s past year of commit activity
    Jupyter Notebook 3 BSD-3-Clause 1 0 0 Updated Feb 20, 2025
  • QCArchiveWebsite Public

    The QCArchive landing page.

    MolSSI/QCArchiveWebsite’s past year of commit activity
    HTML 6 BSD-3-Clause 8 13 0 Updated Feb 3, 2025
  • QCManyBody Public

    Intermolecular many-body expansion with QCArchive integration

    MolSSI/QCManyBody’s past year of commit activity
    Python 5 BSD-3-Clause 1 1 1 Updated Jan 16, 2025
  • zenopy Public

    An open-source Python library for Zenodo REST API

    MolSSI/zenopy’s past year of commit activity
    Python 7 LGPL-3.0 2 3 0 Updated Oct 15, 2024
  • molssi-hub Public

    MolSSI Container Hub for Computational Molecular Science

    MolSSI/molssi-hub’s past year of commit activity
    Python 6 2 0 0 Updated Sep 20, 2024
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