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feat: add vibrational analysis workflow - #150

Merged
galjos merged 4 commits into
devfrom
feature/vibrational-analysis
Jul 14, 2026
Merged

feat: add vibrational analysis workflow#150
galjos merged 4 commits into
devfrom
feature/vibrational-analysis

style: format ASE vibration test

5a3e82e
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Codecov / codecov/project/relative_coverage succeeded Jun 25, 2026 in 1s

91.20% (+0.79%) compared to f8c15f6

View this Pull Request on Codecov

91.20% (+0.79%) compared to f8c15f6

Details

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 91.20%. Comparing base (f8c15f6) to head (5a3e82e).

Additional details and impacted files
@@            Coverage Diff             @@
##              dev     #150      +/-   ##
==========================================
+ Coverage   90.41%   91.20%   +0.79%     
==========================================
  Files         130      136       +6     
  Lines        5685     6188     +503     
==========================================
+ Hits         5140     5644     +504     
+ Misses        545      544       -1     
Files with missing lines Coverage Δ
PQAnalysis/analysis/__init__.py 100.00% <100.00%> (ø)
PQAnalysis/analysis/vibrational/__init__.py 100.00% <100.00%> (ø)
PQAnalysis/analysis/vibrational/api.py 100.00% <100.00%> (ø)
PQAnalysis/analysis/vibrational/exceptions.py 100.00% <100.00%> (ø)
...lysis/analysis/vibrational/vibrational_analysis.py 100.00% <100.00%> (ø)
...lysis/vibrational/vibrational_input_file_reader.py 100.00% <100.00%> (ø)
PQAnalysis/cli/main.py 96.77% <100.00%> (+0.10%) ⬆️
PQAnalysis/cli/vibrations.py 100.00% <100.00%> (ø)

... and 1 file with indirect coverage changes

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