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Orca 5 sol #709

Merged
merged 3 commits into from
Oct 30, 2023
Merged

Orca 5 sol #709

merged 3 commits into from
Oct 30, 2023

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Lilachn91
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Added the option to write Orca v5 input files with solvation methods, plus fixed the error message when sp file is missing for rate calculations.

@Lilachn91 Lilachn91 requested a review from alongd October 25, 2023 15:25
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codecov bot commented Oct 25, 2023

Codecov Report

Merging #709 (b895514) into main (6b51ce5) will increase coverage by 0.02%.
The diff coverage is 90.90%.

@@            Coverage Diff             @@
##             main     #709      +/-   ##
==========================================
+ Coverage   73.52%   73.54%   +0.02%     
==========================================
  Files          99       99              
  Lines       26602    26620      +18     
  Branches     5542     5545       +3     
==========================================
+ Hits        19559    19578      +19     
+ Misses       5673     5672       -1     
  Partials     1370     1370              
Flag Coverage Δ
unittests 73.54% <90.90%> (+0.02%) ⬆️

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Files Coverage Δ
arc/job/adapters/orca_test.py 100.00% <100.00%> (ø)
arc/job/adapters/orca.py 48.20% <80.00%> (+1.18%) ⬆️
arc/statmech/arkane.py 49.32% <0.00%> (ø)

... and 1 file with indirect coverage changes

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@alongd alongd left a comment

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Thanks!

@alongd alongd merged commit bdaa2a3 into main Oct 30, 2023
8 checks passed
@alongd alongd deleted the orca_5_sol branch October 30, 2023 19:41
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2 participants