shirtsgroup / physical_validation

Physical validation of molecular simulations

https://physical-validation.readthedocs.io

MIT License

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Introduce test of the GROMACS parser #133

Closed ptmerz closed 3 years ago

ptmerz commented 3 years ago

Tests the GROMACS parser and the GROMACS interface by reading in GROMACS simulation results and comparing the object to an object created by the flat file parser.

To be able to test the GROMACS interface, this installs GROMACS from bioconda in the CI test environment.

Questions

[x] Make sure that CI changes work

Status

[x] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #133 (ae6da43) into master (8fd1021) will increase coverage by 13.66%. The diff coverage is n/a.

ptmerz commented 3 years ago

Setup of CI matrix is no significantly impacted by installing GROMACS 👍