Jeff Wagner's repositories
release-1-fitting
Interface between ForceBalance and QCArchive
ambertools-feedstock
A conda-smithy repository for ambertools.
conda-dev-recipes
Conda development recipes (*-dev packages), built nightly by travis cron
conda-forge-repodata-patches-feedstock
A conda-smithy repository for conda-forge-repodata-patches.
conda-recipes
conda build recipes for the Omnia project
conda-recipes-cuda
Omnia conda recipes that require CUDA images to build
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
forcebalance-feedstock
A conda-smithy repository for forcebalance.
openff-bespokefit-feedstock
A conda-smithy repository for openff-bespokefit.
openff-evaluator-feedstock
A conda-smithy repository for openff-evaluator.
openff-forcefields-feedstock
A conda-smithy repository for openff-forcefields.
openff-fragmenter-feedstock
A conda-smithy repository for openff-fragmenter.
openff-qcsubmit-feedstock
A conda-smithy repository for openff-qcsubmit.
openff-toolkit-feedstock
A conda-smithy repository for openff-toolkit.
openff-units-feedstock
A conda-smithy repository for openff-units.
openforcefields
Force fields produced by the Open Force Field Initiative
openmmforcefields
CHARMM and AMBER forcefields for OpenMM (with small molecule support)
rdkit
The official sources for the RDKit library
rubik
Rubik's cube simulator and solver, IPython/Jupyter
scipy_proceedings
Tools used to generate the SciPy conference proceedings
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
tests
The ParmEd test suite
UGM_2022
Materials from the 2022 UGM