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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 403 89

  2. MIRP MIRP Public

    MolSSI Integral Reference Project

    C 24 2

  3. QCSchema QCSchema Public

    A Schema for Quantum Chemistry

    Python 96 36

  4. QCFractal QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    Python 148 48

  5. QCEngine QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    Python 171 82

  6. QCElemental QCElemental Public

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

    Python 145 70

Repositories

Showing 10 of 56 repositories
  • QCFractal Public

    A distributed compute and database platform for quantum chemistry.

    MolSSI/QCFractal’s past year of commit activity
    Python 148 BSD-3-Clause 48 28 3 Updated Dec 10, 2024
  • QCEngine Public

    Quantum chemistry program executor and IO standardizer (QCSchema).

    MolSSI/QCEngine’s past year of commit activity
    Python 171 BSD-3-Clause 82 41 (1 issue needs help) 21 Updated Dec 2, 2024
  • QCElemental Public

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

    MolSSI/QCElemental’s past year of commit activity
    Python 145 BSD-3-Clause 70 32 (1 issue needs help) 19 Updated Dec 2, 2024
  • QCArchiveWebsite Public

    The QCArchive landing page.

    MolSSI/QCArchiveWebsite’s past year of commit activity
    HTML 6 BSD-3-Clause 8 13 0 Updated Nov 20, 2024
  • zenopy Public

    An open-source Python library for Zenodo REST API

    MolSSI/zenopy’s past year of commit activity
    Python 5 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 5 2 0 0 Updated Sep 20, 2024
  • QCManyBody Public

    Intermolecular many-body expansion with QCArchive integration

    MolSSI/QCManyBody’s past year of commit activity
    Python 4 BSD-3-Clause 1 1 0 Updated Sep 18, 2024
  • cookiecutter-cms Public

    Python-centric Cookiecutter for Molecular Computational Chemistry Packages

    MolSSI/cookiecutter-cms’s past year of commit activity
    Python 403 MIT 89 19 10 Updated Sep 3, 2024
  • covid Public

    MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

    MolSSI/covid’s past year of commit activity
    HTML 28 49 11 5 Updated Dec 16, 2023
  • molssi_doc_theme Public

    https://molssi.github.io/molssi_doc_theme/index.html

    MolSSI/molssi_doc_theme’s past year of commit activity
    Python 0 MIT 2 1 0 Updated Oct 30, 2023
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