Skip to content

fix: use PQAnalysis info reader - #95

Merged
galjos merged 1 commit into
mainfrom
fix/use-pqanalysis-info-reader
Jul 30, 2026
Merged

fix: use PQAnalysis info reader#95
galjos merged 1 commit into
mainfrom
fix/use-pqanalysis-info-reader

Conversation

@galjos

@galjos galjos commented Jul 30, 2026

Copy link
Copy Markdown
Member

Summary

  • require PQAnalysis>=1.4.1 for single-entry QM/MM .info rows
  • remove the local PQ info compatibility parser
  • retain reader, GUI, and TUI regression coverage

Coordinates with PQAnalysis #159 and PQAnalysis v1.4.1.

Validation

  • python -m pytest -m "not benchmark" -q (270 passed)
  • release build and twine check for 0.8.6

@galjos
galjos merged commit 6f6efa8 into main Jul 30, 2026
1 check passed
@galjos
galjos deleted the fix/use-pqanalysis-info-reader branch July 30, 2026 16:07
@codecov

codecov Bot commented Jul 30, 2026

Copy link
Copy Markdown

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 100.00%. Comparing base (85c3de3) to head (b8a16fe).
⚠️ Report is 2 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff            @@
##              main       #95   +/-   ##
=========================================
  Coverage   100.00%   100.00%           
=========================================
  Files           12        11    -1     
  Lines          636       571   -65     
=========================================
- Hits           636       571   -65     
Flag Coverage Δ
unittests 100.00% <ø> (ø)

Flags with carried forward coverage won't be shown. Click here to find out more.

☔ 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.

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.

1 participant