The Molecular Science Software Institute

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

QCFractal Public
A distributed compute and database platform for quantum chemistry.

Python 109 BSD-3-Clause 40 64 (1 issue needs help) 14 Updated Jun 17, 2022
QCEngine Public
Quantum chemistry program executor and IO standardizer (QCSchema).

Python 114 BSD-3-Clause 63 33 (1 issue needs help) 13 Updated Jun 15, 2022
QCElemental Public
Periodic table, physical constants, and molecule parsing for quantum chemistry.

Python 109 BSD-3-Clause 63 25 (1 issue needs help) 8 Updated Jun 13, 2022
cookiecutter-cms Public
Python-centric Cookiecutter for Molecular Computational Chemistry Packages

Python 260 MIT 66 18 5 Updated Jun 10, 2022
QCFractalCompute Public
QCArchive/QCFractal distributed compute workers

Python 0 BSD-3-Clause 0 0 0 Updated Jun 8, 2022
QCPortal Public
A client interface to the QCArchive Project (read-only image of QCFractal)

Python 30 BSD-3-Clause 13 0 0 Updated Jun 7, 2022
ml_models_deploy Public
Machine Learning model deployment

Python 1 BSD-3-Clause 2 0 1 Updated May 26, 2022
molssi-branding-guidelines Public
General guidelines for using MolSSI logo, colors, and fonts.

TeX 6 BSD-3-Clause 3 0 0 Updated May 5, 2022
dash-coreui-components Public
CoreUI Components for Dash

CSS 4 BSD-3-Clause 1 0 16 Updated Apr 29, 2022
covid Public
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

HTML 24 49 11 5 Updated Apr 25, 2022

Pinned