Skip to content

Manage TensorReporter with open file - #135

Open
mattwthompson wants to merge 13 commits into
mainfrom
fix-smee-reporter
Open

Manage TensorReporter with open file#135
mattwthompson wants to merge 13 commits into
mainfrom
fix-smee-reporter

Conversation

@mattwthompson

@mattwthompson mattwthompson commented Sep 2, 2026

Copy link
Copy Markdown
Member
  • Fixes TensorReporter use broken #137 (click through for more detailed context)
  • Only call openmm.app.Simulation.step inside of a context manager handling a tensor reporter and its associated file
  • Add basic tests for MD code in equilibration and production steps
  • Regenerate some test files forcing CPU backend
  • Fallback if checkpoint fails to load
  • Update some type annotations

@codecov-commenter

codecov-commenter commented Sep 2, 2026

Copy link
Copy Markdown

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 75.30%. Comparing base (10824fa) to head (7cf56ab).

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #135      +/-   ##
==========================================
+ Coverage   70.50%   75.30%   +4.79%     
==========================================
  Files          28       28              
  Lines        1797     1814      +17     
==========================================
+ Hits         1267     1366      +99     
+ Misses        530      448      -82     

☔ View full report in Codecov by Harness.
📢 Have feedback on the report? Share it here.

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

This comment was marked as outdated.

@mattwthompson
mattwthompson marked this pull request as ready for review September 8, 2026 15:23
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.

TensorReporter use broken

4 participants