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

Add support for writing QCSchema JSON #23

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Following schema described in https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html

codecov[bot] commented 2 years ago

Codecov Report

Merging #23 (ef208b8) into main (4702007) will decrease coverage by 1.83%. The diff coverage is 0.80%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #23      +/-   ##
==========================================
- Coverage   64.52%   62.69%   -1.84%     
==========================================
  Files          49       50       +1     
  Lines        4175     4297     +122     
  Branches     1357     1451      +94     
==========================================
  Hits         2694     2694              
- Misses        553      675     +122     
  Partials      928      928
Impacted Files Coverage Δ
src/mctc/io/filetype.f90 46.34% <0.00%> (-1.16%) :arrow_down:
src/mctc/io/write.f90 46.87% <0.00%> (-1.52%) :arrow_down:
src/mctc/io/write/qcschema.f90 0.00% <0.00%> (ø)
src/mctc/version.f90 0.00% <0.00%> (ø)
src/mctc/io/read/ctfile.f90 64.00% <100.00%> (ø)

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 4702007...ef208b8. Read the comment docs.