Stars
GitHub Action for advanced repository traffic analysis and reporting
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
The libmamba based solve 8000 r for conda.
A cross-platform command-line utility that creates projects from cookiecutters (project templates), e.g. Python package projects, C projects.
MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store
⚡️Optimizing einsum functions in NumPy, Tensorflow, Dask, and more with contraction order optimization.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
The fundamental package for scientific computing with Python.
The pytest framework makes it easy to write small tests, yet scales to support complex functional testing
Combining Psi4 and Numpy for education and development.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Quantum chemistry program executor and IO standardizer (QCSchema).
A distributed compute and database platform for quantum chemistry.
Data validation using Python type hints
Python implementation of the multistate Bennett acceptance ratio (MBAR)
A client interface to the QCArchive Project (read-only image of QCFractal)
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages