https://github.com/becksteinlab/mdworks

molecular dynamics, with Fireworks!
https://github.com/becksteinlab/mdworks

Last synced: 30 days ago
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molecular dynamics, with Fireworks!

• Host: GitHub
• URL: https://github.com/becksteinlab/mdworks
• Owner: Becksteinlab
• License: bsd-3-clause
• Created: 2016-04-28T00:41:00.000Z (about 9 years ago)
• Default Branch: master
• Last Pushed: 2017-11-21T23:50:55.000Z (over 7 years ago)
• Last Synced: 2025-04-02T06:43:06.751Z (about 2 months ago)
• Language: Python
• Homepage:
• Size: 33.2 KB
• Stars: 7
• Watchers: 5
• Forks: 1
• Open Issues: 5
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
## mdworks: molecular dynamics, with Fireworks!

``mdworks`` is a package for building fire-and-forget automated workflows for

performing molecular dynamics simulation using

[Fireworks](https://materialsproject.github.io/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.