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shirtsgroup / InterMol

Conversion tool for molecular simulations
MIT License
187 stars 54 forks source link

Remove `record_exception` #267

Closed ctk3b closed 8 years ago

mrshirts commented 8 years ago

Do you want to check with Ellen on why this was set up the way it was? IIRC (can't check right now) it was to make sure that the exceptions get written to the debug file rather than being printed to the screen.

ctk3b commented 8 years ago

It was. Per the brief discussion in #250, I think we want to throw errors a bit more explicitly. With this change they still get written to the log file but the summary will just say "converted" if the energy evaluation failed somewhere.

mrshirts commented 8 years ago

Hmm. a message of "converted" is not quite the message we want to send -- if there was a failure, then there probably should be some sort of "converted, but energy evaluation failed", prompting a user to go look at the full file.

ctk3b commented 8 years ago

You're absolutely right. Getting a little ahead of myself here trying to tidy up the error reporting. Fixed in #268