OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy
https://openfe-gromacs.readthedocs.io/en/latest/
MIT License
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Validate gmx executable + tests #28

Open IAlibay opened 1 month ago

IAlibay commented 1 month ago

Just having a look through, it doesn't look like there are any validation checks that ensures that the gmx executable is availablel at runtime.

We should have some so that we don't end up with user-unfriendly error message.