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grimme-lab / mctc-lib

Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
15 stars 17 forks source link

Allow reading of v3000 connection tables #34

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Closes #32

codecov[bot] commented 2 years ago

Codecov Report

Merging #34 (37cb0d0) into main (5db20f9) will increase coverage by 1.83%. The diff coverage is 84.51%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #34      +/-   ##
==========================================
+ Coverage   68.18%   70.02%   +1.83%     
==========================================
  Files          56       56              
  Lines        6405     7215     +810     
  Branches     1961     2105     +144     
==========================================
+ Hits         4367     5052     +685     
- Misses        671      685      +14     
- Partials     1367     1478     +111
Impacted Files Coverage Δ
src/mctc/io/read/ctfile.f90 61.80% <54.11%> (-11.43%) :arrow_down:
test/test_read_ctfile.f90 90.20% <92.46%> (+2.58%) :arrow_up:
src/mctc/io/write/pdb.f90 25.00% <0.00%> (-0.59%) :arrow_down:

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