Matt Thompson

Results 754 comments of Matt Thompson

FWIW in #1148 (should be live in v0.10.2) I added a stopgap that at least ensures users are provided a little more direction if attempting to read XYZ files with...

Might be useful to add something like `ConformerGenerationError` to catch #822. A patch would start with something like 56d053cfe105ca42623757751e40004541e56e7c

Another one-off "could use a new exception here" would fix the confusing error (`UnassignedValenceParameterException`) thrown when no vdW parameter matches were found. There's already a hierarchy, but this one could...

There are also some cases in which an custom exception is re-used in ways that could be reviewed. For example, trying to use "Coulomb" electrostatics as specified in the SMIRNOFF...

Also may be some new functionality on the horizon: https://www.python.org/dev/peps/pep-0654/#except

Another detail to consider: `ThingWentWrongError` vs. `ThingWentWrongException`. I don't think I am consistent at all. I would like to unify around one option and avoid the other.

Thanks for the feedback! > why does `MessageException` exist? This has been in the codebase for ages (I think back when the PIs were the only developers) and I have...

As a smaller task, I think it would be nice to remove some of the `assert` lines in the non-testing parts of the toolkit. For example, ``` >>> from openff.toolkit.topology...

After #1021, * All exceptions are consolidating into a single file `openff/toolkit/utils/exceptions.py` * There is now a base `OpenForceFieldToolkitException` class which all exceptions inherit from * Direct imports of `MessageException`...

> ... on the radar of this PR I probably missed it when I made this survey however many months ago > or should I open a PR? I think...