The Molecular Science Software Institute

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

Pinned Repositories

cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Language:Python385 26 8789
covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Language:HTML28 10 2549
MIRP
MolSSI Integral Reference Project
Language:C24 8 52
QCArchiveExamples
Getting started docs, examples, tutorials, and use cases.
Language:Jupyter Notebook11 7 87
QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Language:Python140 11 7970
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
Language:Python165 16 11279
QCFractal
A distributed compute and database platform for quantum chemistry.
Language:Python144 16 29247
QCPortal
A client interface to the QCArchive Project (read-only image of QCFractal)
Language:Python35 9 013
QCSchema
A Schema for Quantum Chemistry
Language:Python95 23 3636
tensor-interfaces
A place to store information for the tensor discussions and possible specifications.
14 28 66

The Molecular Science Software Institute's Repositories

MolSSI/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Language:Python385 26 8789
MolSSI/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
Language:Python165 16 11279
MolSSI/QCFractal
A distributed compute and database platform for quantum chemistry.
Language:Python144 16 29247
MolSSI/QCElemental
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Language:Python140 11 7970
MolSSI/QCSchema
A Schema for Quantum Chemistry
Language:Python95 23 3636
MolSSI/QCPortal
A client interface to the QCArchive Project (read-only image of QCFractal)
Language:Python35 9 013
MolSSI/covid
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
Language:HTML28 10 2549
MolSSI/tensor-interfaces
A place to store information for the tensor discussions and possible specifications.
14 28 66
MolSSI/mmelemental
Python implementation of the MMSchema specification. Provides fundamental models for molecular mechanics.
Language:Python10 6 53
MolSSI/mmic_docking
Strategy MMIC for molecular docking
Language:Python8 4 11
MolSSI/QCEngineRecords
A collection of input and output files for QCEngine parsers.
Language:Python7 7 27
MolSSI/molssi-branding-guidelines
General guidelines for using MolSSI logo, colors, and fonts.
Language:TeX6 13 03
MolSSI/QCArchiveWebsite
The QCArchive landing page.
Language:HTML6 6 308
MolSSI/zenopy
An open-source Python library for Zenodo REST API
Language:Python5 5 41
MolSSI/dash-coreui-components
CoreUI Components for Dash
Language:CSS4 4 02
MolSSI/mmic_autodock_vina
Tactic MMIC for molecular docking using AutoDock Vina
Language:Python4 4 03
MolSSI/molssi-hub
MolSSI Container Hub for Computational Molecular Science
Language:Python4 4 02
MolSSI/QCManyBody
Intermolecular many-body expansion with QCArchive integration
Language:Python4 5 11
MolSSI/QCArchiveDemos
Demo notebooks for QCArchive
Language:Jupyter Notebook3 3 01
MolSSI/QCFractalDashboard
Dashboard for the QCFractal Server
Language:CSS3 6 12
MolSSI/ml_models_deploy
Machine Learning model deployment
Language:Python2 6 03
MolSSI/QCArchiveWebapps
QCArchive website (production on Azure)
Language:SCSS2 6 324
MolSSI/cookiecutter-docker
Cookiecutter template to create a Docker development environment.
Language:Shell1 3 0
MolSSI/QCFractalCompute
QCArchive/QCFractal distributed compute workers
Language:Python1 2 0
MolSSI/qikpropservice
Language:Python1 5 5
MolSSI/reference_handler
Language:Python1 6 11
MolSSI/molssi_doc_theme
https://molssi.github.io/molssi_doc_theme/index.html
Language:Python0 3 32
MolSSI/mmic_mda
Tactic MMIC translator for MDAnalysis/MMSchema
Language:Python5 22
MolSSI/mmic_translator
Strategy MMIC translator for MMSchema
Language:Python4 0
MolSSI/molssi-poster-latex
Language:TeX2 01