codecov[bot]
commented
10 months ago Codecov Report
Merging #174 (e20df1f) into main (50aaf96) will decrease coverage by
0.01%. Report is 2 commits behind head on main. The diff coverage is50.00%.
@@ Coverage Diff @@
## main #174 +/- ##
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- Coverage 66.89% 66.89% -0.01%
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Files 331 331
Lines 73894 73899 +5
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+ Hits 49430 49432 +2
- Misses 24464 24467 +3 | Files Changed | Coverage Δ | |
|---|---|---|
| src/models/refer.F90 | 57.14% <0.00%> (-1.40%) |
:arrow_down: |
| src/chemistry/PDB3.F90 | 94.20% <100.00%> (+0.05%) |
:arrow_up: |
| src/input/wrtkey.F90 | 64.58% <100.00%> (ø) |
A bunch of small changes to resolve various minor issues prior to releasing the new minor version, which is mainly intended for releasing the new PM6-ORG model. While the model is fully activated in this PR, Jimmy Stewart is still making one last minor tweak to the H-H core-core interaction terms, which weren't sufficiently constrained by the original fitting process and test set. That adjustment will be made in another PR immediately before the upcoming release.
Fixes #44. I've decided to remove WinMOPAC entirely from the project as part of an effort to either remove all Windows-specific functionality or replace it with multi-platform (Linux/Mac/Windows) functionality.
The author list in the
CITATION.cffis being adjusted to align with the anticipated author list of an upcoming open-source software release paper for MOPAC, to be more consistent with standard distinctions between "authors" and "contributors" in open-source software development, and to be more consistent with MOPAC's historical decision to list Jimmy Stewart as the sole author. Future changes to the formal author list inCITATION.cffwill be considered upon request and following discussion.Status