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

Offload ligand post-processing to idle CPU cores #97

Closed WardLT closed 8 months ago

WardLT commented 8 months ago

Fixes #53

coveralls commented 8 months ago

Pull Request Test Coverage Report for Build 8572058252

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
mofa/assembly/validate.py 22 25 88.0%
mofa/hpc/colmena.py 0 6 0.0%
<!-- Total: 32 41 78.05% -->
Totals Coverage Status
Change from base Build 8572042898: -1.1%
Covered Lines: 4094
Relevant Lines: 9904

💛 - Coveralls