https://github.com/becksteinlab/workflows-talk
Materials for workflows/automation talks.
https://github.com/becksteinlab/workflows-talk
Last synced: 3 months ago
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Materials for workflows/automation talks.
- Host: GitHub
- URL: https://github.com/becksteinlab/workflows-talk
- Owner: Becksteinlab
- License: mit
- Created: 2019-03-19T17:41:43.000Z (about 6 years ago)
- Default Branch: master
- Last Pushed: 2019-04-12T01:08:33.000Z (about 6 years ago)
- Last Synced: 2025-01-06T10:48:27.502Z (5 months ago)
- Size: 9.59 MB
- Stars: 2
- Watchers: 3
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# Automated workflows
Materials for ACS 2019 talk on automated workflows for molecular
dynamics simulations, with emphasis on
[mdworks](https://github.com/Becksteinlab/mdworks) as an example for
complex molecular dynamics workflows with
[FireWorks](https://materialsproject.github.io/fireworks/).
[MDPOW](https://github.com/Becksteinlab/MDPOW) is also mentioned as
an example for a simple linear workflow.
The importance of re-usable and robust **building blocks** (such as
[MDAnalysis](https://www.mdanalysis.org),
[GromacsWrapper](https://github.com/Becksteinlab/GromacsWrapper),
[alchemlyb](https://github.com/alchemistry/alchemlyb)) and a **common
language** (Python) is stressed.
## Slides
* [abstract](abstract.md)
* The complete slides are in
[ACS_Spring2019_Beckstein.pdf](ACS_Spring2019_Beckstein.pdf).
## Outline (mdworks)
See [narrative](narrative.md).