dwhswenson
Theoretical chemist. Lead developer of OpenPathSampling and Contact Map Explorer. Ecosystem Infrastructure Lead at OMSF.
Open Molecular Software FoundationChicago
Pinned Repositories
autorelease
Tools for keeping release behavior clean
codemodel
Advanced metaprogramming tools
conda-rc-check
A GitHub Action to check whether a conda package has a recent release candidate
contact_map
Contact map analysis for biomolecules; based on MDTraj
dotfiles
The dotfiles of David W.H. Swenson
ghcontribs
Load and track contributions on GitHub
OPSPiggybacker
Tools for converting path sampling simulations to OPS format
pyna
Python analysis for nucleic acids. Analysis scripts for Curves output.
openpathsampling
An open source Python framework for transition interface and path sampling calculations.
openpathsampling-cli
Command line tools for OpenPathSampling
dwhswenson's Repositories
dwhswenson/contact_map
Contact map analysis for biomolecules; based on MDTraj
dwhswenson/autorelease
Tools for keeping release behavior clean
dwhswenson/conda-rc-check
A GitHub Action to check whether a conda package has a recent release candidate
dwhswenson/ghcontribs
Load and track contributions on GitHub
dwhswenson/openmmtools
An OpenMM toolkit with test systems, integrators, and alchemical support
dwhswenson/plugcli
Simple click-based tools for plugin-based CLIs
dwhswenson/dotfiles
The dotfiles of David W.H. Swenson
dwhswenson/admin-requests
dwhswenson/attrs-feedstock
A conda-smithy repository for attrs.
dwhswenson/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
dwhswenson/dagex
dwhswenson/eshgham
A dashboard to check on the status of your neglected GitHub Actions Workflows.
dwhswenson/fah-alchemy
protein-ligand alchemical free energy calculations via Folding@Home
dwhswenson/gh-extensions
Custom local extensions for the GitHub CLI
dwhswenson/gh-pmutils
GitHub project management utilities
dwhswenson/gha-runner
dwhswenson/ghsnap
Snapshots of GitHub repositories
dwhswenson/hydra-jekyll-template
:dragon: Product marketing template for Jekyll
dwhswenson/hyperblazer-net
Development files for my website, hyperblazer.net (based on Jekyll)
dwhswenson/Lomap
Alchemical mutation scoring map
dwhswenson/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
dwhswenson/OMSF
OMSF website
dwhswenson/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
dwhswenson/openpathsampling
A flexible, open framework for path sampling calculations
dwhswenson/openpathsampling-cli
Command line tools for OpenPathSampling
dwhswenson/ops-storage-notebooks
Jupyter notebooks for the new OpenPathSampling storage: tests and examples
dwhswenson/ops_additional_examples
Additional examples illustrating various aspects of OpenPathSampling
dwhswenson/ops_tutorial
Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
dwhswenson/pdbfixer
PDBFixer fixes problems in PDB files
dwhswenson/plumed-nest
The PLUMED-NEST repository