Closed BvB93 closed 1 year ago
cc @RobertaPascazio
Merging #263 (95355ce) into master (f89145b) will decrease coverage by
0.61%
. The diff coverage is57.14%
.
@@ Coverage Diff @@
## master #263 +/- ##
==========================================
- Coverage 68.04% 67.44% -0.61%
==========================================
Files 51 51
Lines 4259 4260 +1
Branches 862 862
==========================================
- Hits 2898 2873 -25
- Misses 1179 1199 +20
- Partials 182 188 +6
Impacted Files | Coverage Δ | |
---|---|---|
CAT/data_handling/validation_schemas.py | 90.65% <ø> (ø) |
|
CAT/data_handling/mol_import.py | 73.72% <40.00%> (ø) |
|
CAT/data_handling/validate_mol.py | 91.02% <100.00%> (+0.11%) |
:arrow_up: |
... and 3 files with indirect coverage changes
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Closes https://github.com/nlesc-nano/CAT/issues/262
Adds the option to explicitly enable or disable the canonicalization of input molecules.
Examples