globus-labs / mof-generation-at-scale / 14316754558

41%

main: 48%

Build Type

Pull #181

github

Committed by WardLT

Commit Message

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

Pull Request Pull Request #181: Add tests for streaming generated ligands

Run Details

10 of 12 new or added lines in 3 files covered. (83.33%)

17 existing lines in 1 file now uncovered.

3906 of 9535 relevant lines covered (40.96%)

0.41 hits per line