globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Reduce LAMMPS I/O #105

Closed WardLT closed 7 months ago

WardLT commented 7 months ago

Make it so LAMMPS runs on a temporary directory on a RAM disk

Fixes #93

coveralls commented 7 months ago

Pull Request Test Coverage Report for Build 8591663383

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
mofa/simulation/lammps.py 13 14 92.86%
<!-- Total: 13 14 92.86% -->
Files with Coverage Reduction New Missed Lines %
mofa/utils/src/edm.py 26 58.46%
<!-- Total: 26 -->
Totals Coverage Status
Change from base Build 8588792793: -0.3%
Covered Lines: 4138
Relevant Lines: 10007

💛 - Coveralls