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Add exception for NEB init with <2 images #270

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merged 3 commits into from
Apr 14, 2023

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@t-young31 t-young31 commented Apr 13, 2023

Resolves #266

Raises ValueError with num < 2. A NEB can reasonably be constructed with just 2 images, and is required for the partition method


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  • The changes include an associated explanation of how/why
  • Test pass
  • Documentation has been updated
  • Changelog has been updated

@t-young31 t-young31 linked an issue Apr 13, 2023 that may be closed by this pull request
@t-young31 t-young31 changed the title Add exception for NEB init with <3 images Add exception for NEB init with <2 images Apr 13, 2023
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codecov bot commented Apr 13, 2023

Codecov Report

Merging #270 (c24414e) into v1.4.0 (7b89cd2) will decrease coverage by 0.03%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           v1.4.0     #270      +/-   ##
==========================================
- Coverage   97.26%   97.24%   -0.03%     
==========================================
  Files         195      197       +2     
  Lines       20417    21013     +596     
==========================================
+ Hits        19859    20434     +575     
- Misses        558      579      +21     
Flag Coverage Δ
unittests 97.24% <100.00%> (-0.03%) ⬇️

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Impacted Files Coverage Δ
autode/neb/original.py 96.02% <100.00%> (+0.05%) ⬆️
tests/test_neb.py 99.47% <100.00%> (+<0.01%) ⬆️

... and 16 files with indirect coverage changes

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autode/neb/original.py Outdated Show resolved Hide resolved
@t-young31 t-young31 enabled auto-merge (squash) April 14, 2023 10:55
@t-young31 t-young31 disabled auto-merge April 14, 2023 17:43
@t-young31 t-young31 merged commit 6210a14 into duartegroup:v1.4.0 Apr 14, 2023
@t-young31 t-young31 deleted the add_neb_exception branch April 14, 2023 17:44
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NEB should throw an exception if number of images is less than 3
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