Closed BvB93 closed 2 years ago
Merging #237 (0ef426c) into master (28ad8cc) will decrease coverage by
1.53%
. The diff coverage is100.00%
.:exclamation: Current head 0ef426c differs from pull request most recent head 037cc59. Consider uploading reports for the commit 037cc59 to get more accurate results
@@ Coverage Diff @@
## master #237 +/- ##
==========================================
- Coverage 67.99% 66.46% -1.54%
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Files 50 50
Lines 4087 4082 -5
Branches 764 743 -21
==========================================
- Hits 2779 2713 -66
- Misses 1149 1197 +48
- Partials 159 172 +13
Impacted Files | Coverage Δ | |
---|---|---|
CAT/attachment/ligand_opt.py | 80.51% <100.00%> (-0.65%) |
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CAT/recipes.py | 82.35% <0.00%> (-17.65%) |
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CAT/attachment/core_anchoring.py | 63.46% <0.00%> (-11.54%) |
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CAT/base.py | 59.47% <0.00%> (-7.85%) |
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CAT/data_handling/validate_input.py | 50.00% <0.00%> (-7.82%) |
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CAT/workflows/workflow.py | 68.82% <0.00%> (-6.94%) |
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CAT/attachment/remove_atoms_cm.py | 80.00% <0.00%> (-5.00%) |
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CAT/data_handling/str_to_func.py | 84.09% <0.00%> (-4.55%) |
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CAT/frozen_settings.py | 64.40% <0.00%> (-3.39%) |
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CAT/data_handling/validation_schemas.py | 87.73% <0.00%> (-2.84%) |
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... and 4 more |
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This PR also seems to improve the quality of tertiary ammonium compounds such as CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
.
This improves the conformation of a number of branched ligands, e.g.
CCCCCCCCC(CCCCCC)C(=O)O
.