Adds output of Hessians to xtb when acting as an external program for Gaussian 16 #363
+87
−12
Codecov / codecov/project
failed
Aug 6, 2024 in 0s
40.77% (-0.04%) compared to 2dc7fba
View this Pull Request on Codecov
40.77% (-0.04%) compared to 2dc7fba
Details
Codecov Report
Attention: Patch coverage is 3.22581% with 30 lines in your changes missing coverage. Please review.
Project coverage is 40.77%. Comparing base (
2dc7fba) to head (629fc59).
Report is 200 commits behind head on main.
| Files | Patch % | Lines |
|---|---|---|
| src/io/writer/gaussian.f90 | 0.00% | 21 Missing |
| src/prog/main.F90 | 20.00% | 4 Missing |
| src/hessian.F90 | 0.00% | 3 Missing |
| src/io/reader/gaussian.f90 | 0.00% | 1 Missing |
| src/set_module.f90 | 0.00% | 1 Missing |
Additional details and impacted files
@@ Coverage Diff @@
## main #363 +/- ##
==========================================
- Coverage 40.80% 40.77% -0.04%
==========================================
Files 304 304
Lines 50774 50813 +39
==========================================
Hits 20718 20718
- Misses 30056 30095 +39 ☔ View full report in Codecov by Sentry.
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