duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Add exception for NEB init with <2 images #270

Closed t-young31 closed 1 year ago

t-young31 commented 1 year ago

Resolves #266

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


Checklist

codecov[bot] commented 1 year ago

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%) :arrow_down:

Flags with carried forward coverage won't be shown. Click here to find out more.

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

... and 16 files with indirect coverage changes

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