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Fix RFO hessian update bug #254

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merged 1 commit into from
Mar 1, 2023
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shoubhikraj
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@shoubhikraj shoubhikraj commented Feb 28, 2023

Resolves #253

Hessian is updated in RFO, as Hessian is used for step instead of augmented Hessian


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 Feb 28, 2023

Codecov Report

Merging #254 (1238cdb) into master (161818c) will increase coverage by 0.17%.
The diff coverage is 96.26%.

@@            Coverage Diff             @@
##           master     #254      +/-   ##
==========================================
+ Coverage   97.16%   97.34%   +0.17%     
==========================================
  Files         196      195       -1     
  Lines       20214    20403     +189     
==========================================
+ Hits        19641    19861     +220     
+ Misses        573      542      -31     
Flag Coverage Δ
unittests 97.34% <96.26%> (+0.17%) ⬆️

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

Impacted Files Coverage Δ
tests/test_conf_gen.py 100.00% <ø> (ø)
tests/test_methods.py 100.00% <ø> (ø)
tests/test_plotting.py 100.00% <ø> (ø)
tests/test_hessian.py 98.59% <83.33%> (ø)
autode/utils.py 95.45% <91.86%> (-0.59%) ⬇️
tests/test_utils.py 96.94% <97.84%> (+0.43%) ⬆️
autode/__init__.py 100.00% <100.00%> (ø)
autode/config.py 100.00% <100.00%> (ø)
autode/conformers/conformers.py 100.00% <100.00%> (ø)
autode/constraints.py 98.70% <100.00%> (ø)
... and 19 more

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@t-young31 t-young31 changed the base branch from master to v1.4.0 March 1, 2023 09:01
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Thanks 😄

@t-young31 t-young31 merged commit db4df39 into duartegroup:v1.4.0 Mar 1, 2023
@shoubhikraj shoubhikraj deleted the fix-rfo branch March 2, 2023 15:28
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RFO should update the Hessian
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