lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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Validate yamls #61

Closed ltalirz closed 3 years ago

ltalirz commented 3 years ago

This PR validates the various yaml files in the repository:

codecov-io commented 3 years ago

Codecov Report

Merging #61 (86a8072) into develop (1debc0d) will increase coverage by 0.63%. The diff coverage is 94.23%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop      #61      +/-   ##
===========================================
+ Coverage    75.53%   76.16%   +0.63%     
===========================================
  Files           26       29       +3     
  Lines         2252     2203      -49     
===========================================
- Hits          1701     1678      -23     
+ Misses         551      525      -26     
Impacted Files Coverage Δ
aiida_lsmo/workchains/cp2k_binding_energy.py 83.87% <66.66%> (-0.51%) :arrow_down:
aiida_lsmo/workchains/cp2k_multistage.py 89.09% <66.66%> (-0.26%) :arrow_down:
...o/workchains/cp2k_multistage_protocols/__init__.py 95.00% <95.00%> (ø)
aiida_lsmo/calcfunctions/ff_builder_module.py 87.73% <100.00%> (+0.15%) :arrow_up:
aiida_lsmo/calcfunctions/ff_data_schema.py 100.00% <100.00%> (ø)
aiida_lsmo/utils/isotherm_molecules_schema.py 100.00% <100.00%> (ø)
aiida_lsmo/workchains/isotherm.py 89.26% <100.00%> (+0.05%) :arrow_up:
aiida_lsmo/workchains/isotherm_inflection.py 90.41% <100.00%> (+1.91%) :arrow_up:
aiida_lsmo/workchains/sim_annealing.py 94.30% <100.00%> (-0.83%) :arrow_down:
aiida_lsmo/workchains/singlecomp_widom.py 24.74% <100.00%> (+1.60%) :arrow_up:
... and 3 more

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ltalirz commented 3 years ago

@danieleongari this is the first part (validation of the existing yamls).

next part will be validation of user-supplied dictionaries