globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Fix MD within the serial example #49

Closed WardLT closed 9 months ago

WardLT commented 9 months ago

Bug fixes now that assembly works well enough for testing!

coveralls commented 9 months ago

Pull Request Test Coverage Report for Build 7906827955

Details


Files with Coverage Reduction New Missed Lines %
mofa/simulation/lammps.py 1 93.33%
mofa/utils/src/edm.py 26 58.46%
<!-- Total: 27 -->
Totals Coverage Status
Change from base Build 7902607748: -0.3%
Covered Lines: 3992
Relevant Lines: 9765

💛 - Coveralls