-
Notifications
You must be signed in to change notification settings - Fork 81
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Parametrization tests failing #316
Comments
The last time this happened it appeared to be because the OpenEye license was out of date, although that doesn't seem likely since this line passes?
|
Hmmm yes this smells like something is failing deeper in the codebase but the issue isn't being bubbled up and instead we end up with a |
The error message isn't particularly helpful since it captures atoms missing charges in the context of trying a bunch of different things, whereas only one attempt (AM1-BCC) is really relevant here. So (guessing) the other charge methods (library charges, charge increments, Here's where it's thrown: https://github.com/openforcefield/openff-interchange/blob/v0.3.18/openff/interchange/smirnoff/_nonbonded.py#L762C9-L769 I think the traceback could be more helpful to downstream developers (like me!) including information such as what was tried and what failed, or maybe if AM1-BCC fails there should be a more specific exception there instead of later, since AM1-BCC failing will cause the failure later. If I'm right, I'll patch Interchange to be more helpful here, but that wouldn't completely resolve the issue of these simple molecules not getting charges. |
Which I've seen many times before but keep forgetting the source of
Originally posted by @mattwthompson in #313 (comment)
The text was updated successfully, but these errors were encountered: