globus-labs / mof-generation-at-scale / 14309276966

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github

Tweak workflow settings for Aurora (#178)

* Increase maximum number of parallel jobs, add PATH

* Convert path to string before storing

* Look for chargemol share path based on chargemol path

* Flake8 fixes

* Had the logic backwards

* Use nohup when launching workers to free parallel deployer

* Pull gas capacity in g/L

* Tweak runtime parameters

- Fewer GCMC steps
- Fewer DFT steps
- Fewer nodes for AI

9 of 10 new or added lines in 2 files covered. (90.0%)

3894 of 9535 relevant lines covered (40.84%)

0.41 hits per line