globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Additional updates to workflow with DFT #108

Closed WardLT closed 7 months ago

WardLT commented 7 months ago

Turn off outer SCF, flush print buffers for generation tasks.

coveralls commented 7 months ago

Pull Request Test Coverage Report for Build 8607699703

Warning: This coverage report may be inaccurate.

This pull request's base commit is no longer the HEAD commit of its target branch. This means it includes changes from outside the original pull request, including, potentially, unrelated coverage changes.

Details


Changes Missing Coverage Covered Lines Changed/Added Lines %
mofa/hpc/config.py 74 76 97.37%
mofa/simulation/cp2k.py 14 18 77.78%
mofa/hpc/colmena.py 0 9 0.0%
<!-- Total: 88 103 85.44% -->
Files with Coverage Reduction New Missed Lines %
mofa/hpc/colmena.py 2 0.0%
mofa/simulation/cp2k.py 4 86.57%
mofa/hpc/config.py 12 92.31%
mofa/utils/src/edm.py 26 58.46%
<!-- Total: 44 -->
Totals Coverage Status
Change from base Build 8591787404: -0.3%
Covered Lines: 4138
Relevant Lines: 10007

💛 - Coveralls