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Use PQAnalysis for gen parsing - #27

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galjos merged 3 commits into
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issue-10-use-pqanalysis
Jun 22, 2026
Merged

Use PQAnalysis for gen parsing#27
galjos merged 3 commits into
mainfrom
issue-10-use-pqanalysis

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@galjos

@galjos galjos commented Jun 22, 2026

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Summary

  • Delegate .gen parsing to PQAnalysis.io.read_gen_file.
  • Preserve ThermoScreening's existing read_gen() return format.
  • Add PQAnalysis 1.3.0+ as a runtime dependency and align CI with Python 3.12.

Validation

  • python -m pytest tests/thermo/test_api.py -q
  • isolated install of PQAnalysis==1.3.0 reads geo_opt.gen
  • python -m pip install --dry-run .
  • python -m pytest --cov=ThermoScreening --cov-report=term-missing -q

Refs #10

@codecov

codecov Bot commented Jun 22, 2026

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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 88.58%. Comparing base (d90b781) to head (f194beb).
⚠️ Report is 3 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #27      +/-   ##
==========================================
+ Coverage   87.01%   88.58%   +1.56%     
==========================================
  Files          20       20              
  Lines        1063     1060       -3     
==========================================
+ Hits          925      939      +14     
+ Misses        138      121      -17     
Flag Coverage Δ
unittests 88.58% <100.00%> (+1.56%) ⬆️

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@galjos
galjos marked this pull request as ready for review June 22, 2026 16:01
@galjos
galjos merged commit 89609d4 into main Jun 22, 2026
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@galjos
galjos deleted the issue-10-use-pqanalysis branch June 22, 2026 16:01
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