8000 Support QChem input format by awvwgk · Pull Request #35 · grimme-lab/mctc-lib · GitHub
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Support QChem input format #35

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Merged
merged 1 commit into from
Feb 26, 2022
Merged

Support QChem input format #35

merged 1 commit into from
Feb 26, 2022

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@awvwgk awvwgk commented Feb 26, 2022

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codecov bot commented Feb 26, 2022 •
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Codecov Report

Merging #35 (6427b01) into main (7d40997) will increase coverage by 0.25%.
The diff coverage is 74.57%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #35      +/-   ##
==========================================
+ Coverage   70.02%   70.27%   +0.25%     
==========================================
  Files          56       60       +4     
  Lines        7215     7569     +354     
  Branches     2105     2207     +102     
==========================================
+ Hits         5052     5319     +267     
- Misses        685      693       +8     
- Partials     1478     1557      +79
Impacted Files Coverage Δ
src/mctc/io/filetype.f90 44.44% <0.00%> (+1.26%) ⬆️
src/mctc/io/read.f90 51.35% <0.00%> (-1.43%) ⬇️
src/mctc/io/write.f90 47.05% <0.00%> (-1.43%) ⬇️
test/main.f90 31.03% <ø> (ø)
test/test_write.f90 56.60% <54.54%> (-0.24%) ⬇️
test/test_write_qchem.f90 57.14% <57.14%> (ø)
src/mctc/io/read/qchem.f90 62.16% <62.16%> (ø)
src/mctc/io/write/qchem.f90 63.63% <63.63%> (ø)
test/test_read_qchem.f90 83.06% <83.06%> (ø)
test/test_read.f90 92.91% <90.32%> (-0.23%) ⬇️
... and 4 more

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@awvwgk awvwgk merged commit f09e237 into grimme-lab:main Feb 26, 2022
@awvwgk awvwgk deleted the q-chem branch February 26, 2022 18:41
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