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QChem Adapter & Molpro Updates

Open calvinp0 opened this issue 2 years ago • 1 comments

This PR includes QChem as an adapter and also provides updates to the Molpro adapter

calvinp0 avatar Nov 14 '23 10:11 calvinp0

Codecov Report

Attention: 224 lines in your changes are missing coverage. Please review.

Comparison is base (1f561ed) 73.81% compared to head (f486220) 73.52%. Report is 3 commits behind head on main.

:exclamation: Current head f486220 differs from pull request most recent head 5e4b433. Consider uploading reports for the commit 5e4b433 to get more accurate results

Files Patch % Lines
arc/job/trsh.py 37.79% 69 Missing and 10 partials :warning:
arc/job/adapters/qchem.py 42.15% 48 Missing and 11 partials :warning:
arc/parser.py 63.15% 43 Missing and 6 partials :warning:
arc/scheduler.py 0.00% 13 Missing :warning:
arc/species/converter.py 13.33% 12 Missing and 1 partial :warning:
arc/species/vectors.py 14.28% 5 Missing and 1 partial :warning:
arc/job/adapters/molpro.py 80.00% 0 Missing and 5 partials :warning:
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #712      +/-   ##
==========================================
- Coverage   73.81%   73.52%   -0.29%     
==========================================
  Files          99      100       +1     
  Lines       27346    27650     +304     
  Branches     5717     5790      +73     
==========================================
+ Hits        20185    20331     +146     
- Misses       5734     5895     +161     
+ Partials     1427     1424       -3     
Flag Coverage Δ
unittests 73.52% <60.77%> (-0.29%) :arrow_down:

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codecov[bot] avatar Nov 14 '23 23:11 codecov[bot]