Skip to content

revise tmqm openff curation#365

Merged
chrisiacovella merged 5 commits intochoderalab:mainfrom
chrisiacovella:rev_tmqmopenff_curation
Jul 2, 2025
Merged

revise tmqm openff curation#365
chrisiacovella merged 5 commits intochoderalab:mainfrom
chrisiacovella:rev_tmqmopenff_curation

Conversation

@chrisiacovella
Copy link
Copy Markdown
Member

@chrisiacovella chrisiacovella commented Jul 1, 2025

Pull Request Summary

This PR address a few bugs. As outlined in #364 , if we filter out all configurations in a record, we were writing an empty record to the hdf5 datafile (or well, only writing atomic numbers), which could potentially be problematic.

This also exposes the gradient_clip_val (previously hard coded in), see #363 . This must now be set in the .toml file. This also revises the log_norm functionality (if true, it would result in a failure of the code due to calling a function that does not exist).

Associated Issue(s)

Pull Request Checklist

  • Issue(s) raised/addressed and linked
  • Includes appropriate unit test(s)
  • Appropriate docstring(s) added/updated
  • Appropriate .rst doc file(s) added/updated
  • PR is ready for review

@codecov-commenter
Copy link
Copy Markdown

codecov-commenter commented Jul 1, 2025

Codecov Report

Attention: Patch coverage is 66.66667% with 17 lines in your changes missing coverage. Please review.

Project coverage is 90.84%. Comparing base (c48ceac) to head (9ceb29b).

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

@chrisiacovella chrisiacovella merged commit 67f00ab into choderalab:main Jul 2, 2025
17 checks passed
@chrisiacovella chrisiacovella deleted the rev_tmqmopenff_curation branch August 27, 2025 18:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants