Bad error message when `antechamber` executable not found

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

http://openforcefield.org

MIT License

309 stars 90 forks source link

Bad error message when `antechamber` executable not found #1915

Open mattwthompson opened 1 month ago

mattwthompson commented 1 month ago

I don't have the time to fix this now, but it stands out and should be noted. This error message is misleading/wrong:

https://github.com/openforcefield/openff-toolkit/blob/1feb83d484b5f3f885007f76f8ff34d93fb42d91/openff/toolkit/utils/ambertools_wrapper.py#L194-L199

as there is no charge_mol in the toolkit. A minimal fix would be updating the error message, a nicer one would mock the executable as missing.

j-wags commented 1 month ago

Thanks, happy to take a PR for this. I think just updating the message is sufficient.