search

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

Support QChem input format #35

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

See https://manual.q-chem.com/5.1/sect-molinput.html

codecov[bot] commented 2 years ago

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%) :arrow_up:
src/mctc/io/read.f90 51.35% <0.00%> (-1.43%) :arrow_down:
src/mctc/io/write.f90 47.05% <0.00%> (-1.43%) :arrow_down:
test/main.f90 31.03% <ø> (ø)
test/test_write.f90 56.60% <54.54%> (-0.24%) :arrow_down:
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%) :arrow_down:
... and 4 more

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 7d40997...6427b01. Read the comment docs.