OpenFreeEnergy / openfe-gromacs

Gromacs-based protocols for Open Free Energy
https://openfe-gromacs.readthedocs.io/en/latest/
MIT License
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Avoid bare asserts (in `_run_gromacs`) #36

Open IAlibay opened 1 month ago

IAlibay commented 1 month ago

Bare asserts can be quite difficult for users to understand as they throw an assertion error with minimal user information.

Instead it would be better to check for file existance and throw an appropriate error type (IOError for files being missing maybe?) with a human readable error message.