Ignore conv. failure for CP2K during optimization - 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

Ignore conv. failure for CP2K during optimization #123

Closed WardLT closed 7 months ago

WardLT commented 7 months ago

Fixes #114

coveralls commented 7 months ago

Pull Request Test Coverage Report for Build 8634079191

Details

3 of 5 (60.0%) changed or added relevant lines in 1 file are covered.
No unchanged relevant lines lost coverage.
Overall coverage increased (+0.3%) to 46.096%

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
mofa/simulation/cp2k.py	3	5	60.0%
<!--	Total:	3	5	60.0%	-->

Totals
Change from base Build 8633835793:	0.3%
Covered Lines:	4428
Relevant Lines:	9606

💛 - Coveralls