Brent Westbrook
Brent Westbrook
### Brief Abstract I added a template for adding a line to a table in a particular org-roam node: ```elisp (add-to-list 'org-roam-capture-templates '("w" "weight" table-line "| %t | %? |...
**Describe the bug** Parsing a ForceField and rewriting it a to file changes the `parameterize` field on some Angles from `k` to `1 * boltzmann_constant ** 1`, upsetting ForceBalance. **To...
Optimization is missing its second i. [Link to the code](https://github.com/openforcefield/openff-qcsubmit/blob/9c9f44942e6d6164e4a014491134937b36299d1e/openff/qcsubmit/procedures.py#L104C5-L104C5). I'm happy to submit a PR if only the code needs to change. I'm not sure how to update the...
### Describe the bug I originally reported this in the comments on #9152 because I thought it might be related, but through some debugging by @williammartin, it seems like a...
**Describe the bug** I was following up on our discussion from the meeting today of trying to use `qcportal.cache.get_records_with_cache` to cache record downloads outside of datasets, and I noticed that...
**Describe the bug** The newer version of `openeye-toolkits` fails to assign partial charges where the previous version did so successfully. The core of the attached Python script is ```python from...
As Lily pointed out [here](https://github.com/openforcefield/qca-dataset-submission/pull/418#discussion_r1885957270): > there's no guarantee that running a to_smiles will give you the same cmiles for the same molecule across different OpenEye/RDKit versions, or especially if...
### Describe the feature or problem you’d like to solve I would love to be able to retrieve the current PR body and open it in my system editor, pushing...
Summary -- I included fix safety in my draft of default rule criteria, but there's no existing way to retrieve the safety of a rule's fixes. This PR is a...