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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

Add support for reading QCSchema JSON #24

Closed awvwgk closed 2 years ago

awvwgk commented 2 years ago

Adds an optional dependency on json-fortran for parsing the JSON file.

codecov[bot] commented 2 years ago

Codecov Report

Merging #24 (36a4b95) into main (e401fa3) will increase coverage by 0.77%. The diff coverage is 62.56%.

:exclamation: Current head 36a4b95 differs from pull request most recent head 967a5db. Consider uploading reports for the commit 967a5db to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##             main      #24      +/-   ##
==========================================
+ Coverage   62.69%   63.47%   +0.77%     
==========================================
  Files          50       51       +1     
  Lines        4297     4476     +179     
  Branches     1451     1502      +51     
==========================================
+ Hits         2694     2841     +147     
+ Misses        675      600      -75     
- Partials      928     1035     +107
Impacted Files Coverage Δ
src/mctc/io/read/qcschema.F90 32.94% <32.94%> (ø)
test/test_write.f90 56.84% <54.54%> (-0.31%) :arrow_down:
src/mctc/version.F90 33.33% <60.00%> (ø)
test/test_read.f90 93.13% <96.10%> (+0.79%) :arrow_up:
src/mctc/io/read.f90 54.28% <100.00%> (+1.34%) :arrow_up:
test/testsuite_structure.f90 39.68% <0.00%> (+4.76%) :arrow_up:
src/mctc/io/write/qcschema.f90 25.00% <0.00%> (+25.00%) :arrow_up:

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