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Fix Molpro opt input file #698

Merged
merged 4 commits into from
Sep 21, 2023
Merged

Fix Molpro opt input file #698

merged 4 commits into from
Sep 21, 2023

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alongd
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@alongd alongd commented Aug 29, 2023

Removed a redundant comma from Molpro's geometry optimization input file

@alongd alongd requested a review from calvinp0 August 29, 2023 19:39
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codecov bot commented Aug 29, 2023

Codecov Report

Merging #698 (b7282ec) into main (617b2c5) will increase coverage by 0.02%.
The diff coverage is 86.66%.

@@            Coverage Diff             @@
##             main     #698      +/-   ##
==========================================
+ Coverage   73.21%   73.23%   +0.02%     
==========================================
  Files          99       99              
  Lines       26561    26572      +11     
  Branches     5555     5558       +3     
==========================================
+ Hits        19446    19461      +15     
+ Misses       5773     5770       -3     
+ Partials     1342     1341       -1     
Flag Coverage Δ
unittests 73.23% <86.66%> (+0.02%) ⬆️

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

Files Changed Coverage Δ
arc/scheduler.py 21.30% <ø> (ø)
arc/job/adapters/common.py 82.94% <50.00%> (-0.40%) ⬇️
arc/job/adapters/molpro.py 69.47% <100.00%> (+3.15%) ⬆️
arc/job/adapters/molpro_test.py 100.00% <100.00%> (ø)

... and 1 file with indirect coverage changes

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LGTM

@alongd alongd merged commit 753d74a into main Sep 21, 2023
7 checks passed
@alongd alongd deleted the molpro_opt branch September 21, 2023 16:47
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2 participants