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Implement i-EIP method #299

Merged
merged 19 commits into from
Sep 23, 2023
Merged

Implement i-EIP method #299

merged 19 commits into from
Sep 23, 2023

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shoubhikraj
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@shoubhikraj shoubhikraj commented Sep 12, 2023 •
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Checklist

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

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codecov bot commented Sep 12, 2023 •
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Codecov Report

Merging #299 (b8cf727) into v1.4.1 (86a8109) will increase coverage by 0.03%.
Report is 2 commits behind head on v1.4.1.
The diff coverage is 98.73%.

@@            Coverage Diff             @@
##           v1.4.1     #299      +/-   ##
==========================================
+ Coverage   97.33%   97.36%   +0.03%     
==========================================
  Files         203      206       +3     
  Lines       22445    22957     +512     
==========================================
+ Hits        21846    22352     +506     
- Misses        599      605       +6
Flag Coverage Δ
unittests 97.36% <98.73%> (+0.03%) ⬆️

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

Files Changed Coverage Δ
autode/bracket/base.py 96.00% <ø> (ø)
autode/config.py 100.00% <ø> (ø)
autode/bracket/ieip.py 97.76% <97.76%> (ø)
autode/thermochemistry/igm.py 99.40% <98.64%> (+0.14%) ⬆️
autode/path/interpolation.py 98.82% <98.82%> (ø)
autode/bracket/imagepair.py 98.81% <100.00%> (ø)
tests/test_bracket/test_ieip.py 100.00% <100.00%> (ø)
tests/test_path.py 100.00% <100.00%> (ø)
tests/test_thermochem.py 100.00% <100.00%> (ø)

... and 2 files with indirect coverage changes

@shoubhikraj shoubhikraj changed the base branch from master to v1.4.1 September 12, 2023 15:50
t-young31
t-young31 reviewed Sep 17, 2023
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Awesome. Left some small comments

autode/bracket/base.py Show resolved Hide resolved
autode/bracket/imagepair.py Outdated Show resolved Hide resolved
autode/path/interpolation.py Outdated Show resolved Hide resolved
autode/path/interpolation.py Outdated Show resolved Hide resolved
autode/path/interpolation.py Outdated Show resolved Hide resolved
autode/bracket/ieip.py Outdated Show resolved Hide resolved
autode/bracket/ieip.py Outdated Show resolved Hide resolved
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@shoubhikraj
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@t-young31 Happy for you to check this again, or merge if everything is fine

@t-young31 t-young31 merged commit db7b03d into duartegroup:v1.4.1 Sep 23, 2023
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shoubhikraj added a commit to shoubhikraj/autodE that referenced this pull request Sep 24, 2023
@shoubhikraj
Implement i-EIP method (duartegroup#299)
88a3404 
* initial commit ieip

* small bugfix

* use NEB, use proper float rounding

* add tests for spline

* add tests for ieip microiters

* add tests, fix spline bug

* faster diels alder test

* coverage update 

* allow finer integration quadrature

* fix possible infinite loop and update changelog

* add test for energy prediction

* pr suggestions

* fix ivp bug

* logging fix

* update docs
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@t-young31 t-young31 Awaiting requested review from t-young31

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@shoubhikraj @t-young31