molecular dynamics, with Fireworks!
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mdworks: molecular dynamics, with Fireworks!

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.