Skip to content

Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib - #101

Merged
galjos merged 2 commits into
mainfrom
cclib-qm-import
Jul 7, 2026
Merged

Import QM outputs (Gaussian, Turbomole, ORCA, ...) via cclib#101
galjos merged 2 commits into
mainfrom
cclib-qm-import

Pin cclib < 2.0 and document the vibfreqs/linearity assumption

d32977a
Select commit
Loading
Failed to load commit list.
Codecov / codecov/project succeeded Jul 7, 2026 in 0s

97.19% (+0.06%) compared to d405b01

View this Pull Request on Codecov

97.19% (+0.06%) compared to d405b01

Details

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 97.19%. Comparing base (d405b01) to head (d32977a).

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #101      +/-   ##
==========================================
+ Coverage   97.12%   97.19%   +0.06%     
==========================================
  Files          29       30       +1     
  Lines        1811     1852      +41     
==========================================
+ Hits         1759     1800      +41     
  Misses         52       52              

☔ 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.