ReactionMechanismGenerator / ARC

ARC - Automatic Rate Calculator
https://reactionmechanismgenerator.github.io/ARC/index.html
MIT License
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Report electronic energy in an output file #708

Closed JintaoWu98 closed 8 months ago

JintaoWu98 commented 8 months ago
  1. Add the "report_e_elect" as the argument/attribute, and method "save_e_elect" to decide whether electronic energy will be in the output or not, after the single-point energy calculation.
  2. A test case is also added for this purpose to check if e_elect_summary.yml is created and have the electronic energy info
codecov[bot] commented 8 months ago

Codecov Report

Merging #708 (4fcf5c6) into main (067e76c) will increase coverage by 0.05%. The diff coverage is 88.88%.

@@            Coverage Diff             @@
##             main     #708      +/-   ##
==========================================
+ Coverage   73.47%   73.53%   +0.05%     
==========================================
  Files          99       99              
  Lines       26576    26602      +26     
  Branches     5539     5542       +3     
==========================================
+ Hits        19528    19561      +33     
+ Misses       5682     5672      -10     
- Partials     1366     1369       +3     
Flag Coverage Δ
unittests 73.53% <88.88%> (+0.05%) :arrow_up:

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Files Coverage Δ
arc/scheduler_test.py 100.00% <100.00%> (ø)
arc/scheduler.py 23.81% <90.00%> (+0.65%) :arrow_up:
arc/main.py 50.81% <33.33%> (-0.08%) :arrow_down:

... and 2 files with indirect coverage changes

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