mdworks is a package for building fire-and-forget automated workflows for
performing molecular dynamics simulation using
Fireworks. It implements both
general-purpose and engine-specific building blocks, making it easy to build
common workflows and simple enough to construct more complex ones.
In addition to basic building blocks, we hope to include implementations of workflows that encode complex simulation schemes, especially enhanced-sampling methods that require many simulations to progress.
This is very much a pre-alpha package. It is not API stable. Please use the issue tracker for discussion, bug reports, and requests.