alchemistry / alchemtest

the simple alchemistry test set
https://alchemtest.readthedocs.io
BSD 3-Clause "New" or "Revised" License
8 stars 12 forks source link

increase coverage to 100% (test ALL AMBER files and all of __init__) #74

Closed orbeckst closed 2 years ago

orbeckst commented 2 years ago
codecov[bot] commented 2 years ago

Codecov Report

Merging #74 (31114d8) into master (6eda6eb) will increase coverage by 9.21%. The diff coverage is n/a.

@@            Coverage Diff             @@
##           master      #74      +/-   ##
==========================================
+ Coverage   90.13%   99.34%   +9.21%     
==========================================
  Files          11       11              
  Lines         152      152              
  Branches       19       19              
==========================================
+ Hits          137      151      +14     
+ Misses         15        1      -14     
Flag Coverage Δ
unittests 99.34% <ø> (+9.21%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
src/alchemtest/__init__.py 94.11% <0.00%> (+23.52%) :arrow_up:
src/alchemtest/amber/access.py 100.00% <0.00%> (+37.03%) :arrow_up:

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.

orbeckst commented 2 years ago

@xiki-tempula I added tests for all current AMBER files.

The ones for invalid files will change with PR #71 (and my hack can then be removed) but at least we now have a clear baseline. It also documents the non-API behavior of the BACE example.