karmencj

karmencj's Stars

• openforcefield/openff-toolkit

  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

  Language:Python32795

• gohugoio/hugo

  The world’s fastest framework for building websites.

  Language:Go78.1k7.7k

• openforcefield/openforcefield.org

  Hugo website source for openforcefield.org

  Language:JavaScript714

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++1k458

• dgasmith/opt_einsum

  ⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.

  Language:Python88570

• MolSSI/QCPortal

  A client interface to the QCArchive Project (read-only image of QCFractal)

  Language:Python3513

• MolSSI/cookiecutter-cms

  Python-centric Cookiecutter for Molecular Computational Chemistry Packages

  Language:Python41290

• MolSSI/QCSchema

  A Schema for Quantum Chemistry

  Language:Python9736

• MolSSI/QCEngine

  Quantum chemistry program executor and IO standardizer (QCSchema).

  Language:Python17982

• MolSSI/EEX

  The Energy Expression Exchange for Molecular Dynamics.

  Language:Python44

• MolSSI/QCElemental

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

  Language:Python15472

• MolSSI/QCFractal

  A distributed compute and database platform for quantum chemistry.

  Language:Python14949