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adaptivemd

A python framework to run adaptive Markov state model (MSM) simulation on HPC resources

admin-requests

annotated_trajectories

OpenPathSampling trajectories with state annotations

article_tools

A few scripts, etc., which make simplify the process of writing articles for academic journals.

attrs-feedstock

A conda-smithy repository for attrs.

autorelease

Tools for keeping release behavior clean

betterbib

Update BibTeX file with info from online resources.

binding_md

Tools for studying (un)binding processes with molecular dynamics and path sampling

black

The uncompromising Python code formatter

codemodel

Advanced metaprogramming tools

codemodel-feedstock

A conda-smithy repository for codemodel.

conda-rc-check

A GitHub Action to check whether a conda package has a recent release candidate

conda-recipes

conda build recipes for the Omnia project

contact_map

Contact map analysis for biomolecules; based on MDTraj

contact_map-feedstock

A conda-smithy repository for contact_map.

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

covid19-data-science

Data analysis for some posts I'm writing about COVID19

dagex

dask-traj

This will be a parallel implementation of mdtraj, using dask

dask-tutorial

Dask tutorial

define_api

Script to help define the classes/objects in a Python API

dotfiles

The dotfiles of David W.H. Swenson

dwhs_profiling

Some wrappers and tools for profiling Python

dynamiq_engine

MD Engine for dynamiq (engine as a separate package for reuse elsewhere)

dynamiq_samplers

MC samplers for dynamiq-md projects

eshgham

A dashboard to check on the status of your neglected GitHub Actions Workflows.

fabulous

Ferry, Alberto, and Bernd's Ultimate Learning Of Useful Slow-coordinates

fabulous-paths

Tools to integrate OpenPathSampling and FABULOUS

fah-alchemy

protein-ligand alchemical free energy calculations via Folding@Home

gh-extensions

Custom local extensions for the GitHub CLI