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DHS code improvements #280

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merged 4 commits into from
Jul 9, 2023
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shoubhikraj
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@shoubhikraj shoubhikraj commented Jul 8, 2023

  • Changes trust radius for optimiser to 0.1 Angstrom (since default step size for DHS is also 0.1 angstrom, anything larger does not make sense)
  • Replaces left_coord and right_coord properties of the image pair object with left_coords and right_coords to match with other parts of autodE.

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  • 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 Jul 8, 2023

Codecov Report

Merging #280 (3e50e73) into v1.4.0 (e05752d) will increase coverage by 0.00%.
The diff coverage is 97.96%.

@@           Coverage Diff            @@
##           v1.4.0     #280    +/-   ##
========================================
  Coverage   97.32%   97.33%            
========================================
  Files         203      203            
  Lines       22055    22440   +385     
========================================
+ Hits        21466    21841   +375     
- Misses        589      599    +10     
Flag Coverage Δ
unittests 97.33% <97.96%> (+<0.01%) ⬆️

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

Impacted Files Coverage Δ
autode/transition_states/templates.py 93.85% <ø> (ø)
autode/wrappers/keywords/basis_sets.py 100.00% <ø> (ø)
tests/benchmark.py 0.00% <ø> (ø)
tests/test_opt/setup.py 0.00% <0.00%> (ø)
tests/test_pes/test_rs.py 97.19% <ø> (ø)
autode/transition_states/base.py 73.07% <76.92%> (+1.07%) ⬆️
autode/path/adaptive.py 91.48% <77.77%> (-1.11%) ⬇️
autode/opt/coordinates/internals.py 97.22% <83.33%> (-0.88%) ⬇️
autode/transition_states/transition_state.py 75.00% <86.95%> (+0.32%) ⬆️
autode/opt/optimisers/trust_region.py 94.28% <87.50%> (-0.78%) ⬇️
... and 98 more

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@t-young31 t-young31 left a comment

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NIce – added one small suggestion

autode/bracket/imagepair.py Outdated Show resolved Hide resolved
@shoubhikraj
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@t-young31 Feel free to merge the PR

@t-young31 t-young31 merged commit 0c432e7 into duartegroup:v1.4.0 Jul 9, 2023
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@shoubhikraj shoubhikraj deleted the dhs-update-and-doc branch July 14, 2023 11:49
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2 participants