Matt Thompson's Projects
Trying out "default community health" files
A conda-smithy repository for alchemiscale.
Scratch space for porting amber FFs into SMIRNOFF format
A conda-smithy repository for ambertools.
Wrapper around QM method(s) to assign partial charges to molecules
A conda-smithy repository for annotated-types.
A conda-smithy repository for argcomplete.
A collection of routines related to structure-property examination and machine learning.
:octocat: A curated awesome list of flake8 extensions. Feel free to contribute! :mortar_board:
Examples of how to run AWH in GROMACS
mBuild recipe for bead-spring polymers
Benchmark foyer
Conda recipes for the bioconda channel.
A simple Python package including a simple calculator class
Cassandra is a Monte Carlo package to conduct atomistic simulations.
Repository for Chemical Perception Sampling Tools
A conda-smithy repository for chemper.
A conda-smithy repository for cmiles.
Comparing Molecular Mechanics Potential Energies
An experimental typeshed for distributing type annotations in computational chemistry tools
A conda-smithy repository for conda-forge-pinning.
A conda-smithy repository for conda-forge-repodata-patches.
conda build recipes for the Omnia project
The tool for managing conda-forge feedstocks.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages