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Bad error message when antechamber executable not found #1915

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mattwthompson opened this issue Jul 29, 2024 · 1 comment
Open

Bad error message when antechamber executable not found #1915

mattwthompson opened this issue Jul 29, 2024 · 1 comment

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

ANTECHAMBER_PATH = which("antechamber")
if ANTECHAMBER_PATH is None:
raise AntechamberNotFoundError(
"Antechamber not found, cannot run charge_mol()"
)

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
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j-wags commented Jul 31, 2024

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

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