shirtsgroup / physical_validation

Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
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Run gmx grompp and mdrun during gromacs test #142

Closed ptmerz closed 3 years ago

ptmerz commented 3 years ago

Runs a short gmx simulation during the GROMACS test, ensuring that the return value is valid. Also adds a GROMACS parser test which reads results from an NVT simulation, since that uses a slightly different code path.

Refs #59

codecov[bot] commented 3 years ago

Codecov Report

Merging #142 (652af87) into master (f0e7c8d) will increase coverage by 1.54%. The diff coverage is 83.33%.