David W.H. Swenson's Projects
A python framework to run adaptive Markov state model (MSM) simulation on HPC resources
OpenPathSampling trajectories with state annotations
A few scripts, etc., which make simplify the process of writing articles for academic journals.
A conda-smithy repository for attrs.
Tools for keeping release behavior clean
Update BibTeX file with info from online resources.
Tools for studying (un)binding processes with molecular dynamics and path sampling
The uncompromising Python code formatter
Advanced metaprogramming tools
A conda-smithy repository for codemodel.
A GitHub Action to check whether a conda package has a recent release candidate
conda build recipes for the Omnia project
Contact map analysis for biomolecules; based on MDTraj
A conda-smithy repository for contact_map.
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Data analysis for some posts I'm writing about COVID19
This will be a parallel implementation of mdtraj, using dask
Dask tutorial
Script to help define the classes/objects in a Python API
The dotfiles of David W.H. Swenson
Some wrappers and tools for profiling Python
MD Engine for dynamiq (engine as a separate package for reuse elsewhere)
MC samplers for dynamiq-md projects
A dashboard to check on the status of your neglected GitHub Actions Workflows.
OpenPathSampling in parallel! And even in the cloud!
Ferry, Alberto, and Bernd's Ultimate Learning Of Useful Slow-coordinates
Tools to integrate OpenPathSampling and FABULOUS
protein-ligand alchemical free energy calculations via Folding@Home