codecov[bot]
commented
10 months ago Codecov Report
Merging #181 (a17ca91) into main (805ec17) will decrease coverage by
0.09%. The diff coverage is21.17%.
@@ Coverage Diff @@
## main #181 +/- ##
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- Coverage 66.89% 66.80% -0.09%
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Files 331 331
Lines 73899 74014 +115
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+ Hits 49432 49448 +16
- Misses 24467 24566 +99 | Files Changed | Coverage Δ | |
|---|---|---|
| src/forces/deriv.F90 | 49.73% <0.00%> (-1.92%) |
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| src/output/to_screen.F90 | 47.10% <19.40%> (-1.81%) |
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| src/moldat.F90 | 62.96% <25.00%> (-2.67%) |
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| src/compfg.F90 | 73.05% <100.00%> (+0.08%) |
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| src/run_mopac.F90 | 76.42% <100.00%> (+0.03%) |
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Fixes #131. This PR implements the stress tensor, and it also prints out gradient information more consistently in the AUX file alongside features that also print updated coordinates. Also, this PR fixes a bug in the pressure-dependence of gradients when the translation vectors are non-orthogonal.
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