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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

Added support for Maestro .mol files. #56

Closed MtoLStoN closed 2 years ago

MtoLStoN commented 2 years ago

This adds supports for Maestro .mol files. Will close #49.

codecov[bot] commented 2 years ago

Codecov Report

Merging #56 (e7aecf7) into main (cb04ec8) will increase coverage by 0.11%. The diff coverage is 84.84%.

@@            Coverage Diff             @@
##             main      #56      +/-   ##
==========================================
+ Coverage   69.75%   69.86%   +0.11%     
==========================================
  Files          64       64              
  Lines        8496     8562      +66     
  Branches     2534     2546      +12     
==========================================
+ Hits         5926     5982      +56     
  Misses        785      785              
- Partials     1785     1795      +10
Impacted Files Coverage Δ
test/test_read_ctfile.f90 89.90% <83.87%> (-0.31%) :arrow_down:
src/mctc/io/read/ctfile.f90 62.32% <100.00%> (+0.52%) :arrow_up:

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