codecov[bot]
commented
1 year ago Codecov Report
Merging #267 (72e91d1) into v1.4.0 (5f355e7) will decrease coverage by
0.58%. The diff coverage is87.77%.:exclamation: Current head 72e91d1 differs from pull request most recent head c0eb7c1. Consider uploading reports for the commit c0eb7c1 to get more accurate results
@@ Coverage Diff @@
## v1.4.0 #267 +/- ##
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- Coverage 97.34% 96.77% -0.58%
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Files 195 201 +6
Lines 20410 21131 +721
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+ Hits 19868 20449 +581
- Misses 542 682 +140 | Flag | Coverage Δ | |
|---|---|---|
| unittests | 96.77% <87.77%> (-0.58%) |
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Flags with carried forward coverage won't be shown. Click here to find out more.
| Impacted Files | Coverage Δ | |
|---|---|---|
| autode/calculations/calculation.py | 99.11% <ø> (-0.21%) |
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| autode/transition_states/transition_state.py | 74.67% <22.22%> (ø) |
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| autode/bracket/base.py | 61.53% <61.53%> (ø) |
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| autode/bracket/imagepair.py | 76.44% <76.44%> (ø) |
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| autode/bracket/dhs.py | 84.58% <84.58%> (ø) |
|
| autode/neb/original.py | 95.97% <96.96%> (-1.73%) |
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| tests/test_bracket/test_imagepair.py | 98.98% <98.98%> (ø) |
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| autode/__init__.py | 100.00% <100.00%> (ø) |
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| autode/bracket/__init__.py | 100.00% <100.00%> (ø) |
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| autode/config.py | 100.00% <100.00%> (ø) |
|
| ... and 29 more |
... and 4 files with indirect coverage changes
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shoubhikraj
Implements Dewar-Healy-Stewart Transition State finding method. Also implements modified versions of DHS proposed by Kilmes et al. inclusing CI-DHS, DHS-GS, CI-DHS-GS.
Minor changes:
peak_speciesreturns a copy of the species instead of new_species, this is done so that the gradient and energy information of the NEB peak can be obtainedChecklist