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globus-labs / mof-generation-at-scale

Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Add cif2lammps #18

Closed williamyxl closed 1 year ago

williamyxl commented 1 year ago

The LAMMPS, RASPA, and PACMOF modules are ready to merge.

WardLT commented 1 year ago

Let's worry about tests for RESPA and others later, once we're ready to integrate this into the workflow.

coveralls commented 1 year ago

Pull Request Test Coverage Report for Build 6406783264

Changes Missing Coverage Covered Lines Changed/Added Lines %
mofa/simulation/cif2lammps/zeolite_constants.py 0 1 0.0%
mofa/simulation/cif2lammps/test_run.py 0 5 0.0%
mofa/simulation/cif2lammps/force_field_construction.py 29 43 67.44%
mofa/simulation/cif2lammps/superimposition.py 58 73 79.45%
mofa/simulation/lammps.py 32 52 61.54%
mofa/simulation/cif2lammps/write_molecule_files.py 2 23 8.7%
mofa/simulation/cif2lammps/advanced_run_scripts.py 0 22 0.0%
mofa/simulation/cif2lammps/pymatgen_cif2system.py 175 200 87.5%
mofa/simulation/cif2lammps/main_conversion.py 23 87 26.44%
mofa/simulation/cif2lammps/write_GULP_inputs.py 19 92 20.65%
<!-- Total: 1376 4610 29.85% -->
Files with Coverage Reduction New Missed Lines %
mofa/scoring/base.py 2 71.43%
mofa/generator.py 4 0.0%
<!-- Total: 6 -->
Totals Coverage Status
Change from base Build 5879580885: -46.9%
Covered Lines: 1395
Relevant Lines: 4641
💛 - Coveralls
WardLT commented 1 year ago

I'm ready to merge this so I can start using it while developing other parts of MOFA.

@williamyxl , any last things before I do so?

williamyxl commented 1 year ago

I will take a closer look tonight and get back to you tomorrow morning. Sorry about the delay, I found some last-minute bugs as I am testing this workflow on about 120,000 MOFs.