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Update main branch #18

Merged
merged 81 commits into from
May 15, 2024

added rdkit and wfl dependicies to pyproject.toml; ThermoScreening.ip…

32f5040
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Merged

Update main branch #18

added rdkit and wfl dependicies to pyproject.toml; ThermoScreening.ip…
32f5040
Select commit
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Codecov / codecov/project succeeded May 15, 2024 in 0s

82.56% (+10.59%) compared to e62bb57

View this Pull Request on Codecov

82.56% (+10.59%) compared to e62bb57

Details

Codecov Report

Attention: Patch coverage is 78.62191% with 121 lines in your changes are missing coverage. Please review.

Project coverage is 82.56%. Comparing base (e62bb57) to head (32f5040).

Files Patch % Lines
ThermoScreening/thermo/api.py 62.03% 41 Missing ⚠️
ThermoScreening/utils/custom_logging.py 71.28% 29 Missing ⚠️
ThermoScreening/thermo/thermo.py 79.54% 27 Missing ⚠️
ThermoScreening/cli/thermo.py 0.00% 7 Missing ⚠️
ThermoScreening/thermo/cell.py 75.00% 7 Missing ⚠️
ThermoScreening/thermo/system.py 89.13% 5 Missing ⚠️
ThermoScreening/__init__.py 83.33% 4 Missing ⚠️
ThermoScreening/utils/header.py 75.00% 1 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##             main      #18       +/-   ##
===========================================
+ Coverage   71.96%   82.56%   +10.59%     
===========================================
  Files          12       19        +7     
  Lines         899     1044      +145     
===========================================
+ Hits          647      862      +215     
+ Misses        252      182       -70     

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