Closed shoubhikraj closed 1 year ago
Merging #272 (c5f47a3) into v1.4.0 (6210a14) will increase coverage by
0.08%
. The diff coverage is98.52%
.
@@ Coverage Diff @@
## v1.4.0 #272 +/- ##
==========================================
+ Coverage 97.24% 97.32% +0.08%
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Files 197 203 +6
Lines 21013 22055 +1042
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+ Hits 20434 21466 +1032
- Misses 579 589 +10
Flag | Coverage Δ | |
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unittests | 97.32% <98.52%> (+0.08%) |
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Flags with carried forward coverage won't be shown. Click here to find out more.
Impacted Files | Coverage Δ | |
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autode/opt/optimisers/base.py | 97.94% <81.25%> (-0.26%) |
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autode/bracket/base.py | 95.65% <95.65%> (ø) |
|
autode/bracket/dhs.py | 98.34% <98.34%> (ø) |
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autode/bracket/imagepair.py | 98.78% <98.78%> (ø) |
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tests/test_bracket/test_imagepair.py | 99.53% <99.53%> (ø) |
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autode/bracket/__init__.py | 100.00% <100.00%> (ø) |
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autode/plotting.py | 96.44% <100.00%> (+0.39%) |
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tests/test_bracket/test_dhs.py | 100.00% <100.00%> (ø) |
@t-young31 I decided to revert the changes to NEB peak_species, and instead put that part of the code in image pair class directly. Pls check the code once more if you want, otherwise feel free to merge the PR. Edit: The tests are failing due to one of the ones that randomly fail. The last commit was only doc change, no other changed.
Implements Dewar-Healy-Stewart method and the hybrid DHS-GS (growing string) method. Optionally run CI-NEB from the end points of converged DHS and DHS-GS method. Also added the base classes for other bracketing methods that could be implemented in future.
Minor changes:
Checklist