add: CI-coeff parsing from Gaussian log files
50.83% of diff hit (target 61.58%)
View this Pull Request on Codecov
50.83% of diff hit (target 61.58%)
Annotations
Check warning on line 71 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L70-L71
Added lines #L70 - L71 were not covered by tests
Check warning on line 174 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L174
Added line #L174 was not covered by tests
Check warning on line 176 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L176
Added line #L176 was not covered by tests
Check warning on line 317 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L317
Added line #L317 was not covered by tests
Check warning on line 882 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L882
Added line #L882 was not covered by tests
Check warning on line 1007 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1007
Added line #L1007 was not covered by tests
Check warning on line 1074 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1074
Added line #L1074 was not covered by tests
Check warning on line 1128 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1128
Added line #L1128 was not covered by tests
Check warning on line 1133 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1133
Added line #L1133 was not covered by tests
Check warning on line 1231 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1229-L1231
Added lines #L1229 - L1231 were not covered by tests
Check warning on line 1244 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1242-L1244
Added lines #L1242 - L1244 were not covered by tests
Check warning on line 1248 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1248
Added line #L1248 was not covered by tests
Check warning on line 1268 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1265-L1268
Added lines #L1265 - L1268 were not covered by tests
Check warning on line 1270 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1270
Added line #L1270 was not covered by tests
Check warning on line 1279 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1274-L1279
Added lines #L1274 - L1279 were not covered by tests
Check warning on line 1325 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1324-L1325
Added lines #L1324 - L1325 were not covered by tests
Check warning on line 1353 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1353
Added line #L1353 was not covered by tests
Check warning on line 1428 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1426-L1428
Added lines #L1426 - L1428 were not covered by tests
Check warning on line 1430 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1430
Added line #L1430 was not covered by tests
Check warning on line 1436 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1436
Added line #L1436 was not covered by tests
Check warning on line 1460 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1459-L1460
Added lines #L1459 - L1460 were not covered by tests
Check warning on line 1473 in pysisyphus/Geometry.py
codecov / codecov/patch
pysisyphus/Geometry.py#L1473
Added line #L1473 was not covered by tests
Check warning on line 163 in pysisyphus/calculators/Calculator.py
codecov / codecov/patch
pysisyphus/calculators/Calculator.py#L163
Added line #L163 was not covered by tests
Check warning on line 216 in pysisyphus/calculators/Calculator.py
codecov / codecov/patch
pysisyphus/calculators/Calculator.py#L215-L216
Added lines #L215 - L216 were not covered by tests
Check warning on line 225 in pysisyphus/calculators/Calculator.py
codecov / codecov/patch
pysisyphus/calculators/Calculator.py#L225
Added line #L225 was not covered by tests