Integrate RASPA into workflow - Githubissues

globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC

MIT License

18 stars 5 forks source link

Integrate RASPA into workflow #121

Closed WardLT closed 7 months ago

WardLT commented 7 months ago

Call RASPA after charge calculation finishes

coveralls commented 7 months ago

Pull Request Test Coverage Report for Build 8630074088

Details

7 of 7 (100.0%) changed or added relevant lines in 1 file are covered.
No unchanged relevant lines lost coverage.
Overall coverage increased (+0.3%) to 46.043%

Totals
Change from base Build 8622322812:	0.3%
Covered Lines:	4416
Relevant Lines:	9591

💛 - Coveralls