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xiaoruiDong / RDMC

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
21 stars 0 forks source link

Releasing v1.0 #95

Open xiaoruiDong opened 3 months ago

xiaoruiDong commented 3 months ago

Details to be added...

codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 46.15385% with 266 lines in your changes are missing coverage. Please review.

Project coverage is 60.62%. Comparing base (66c1b5d) to head (a1db373).

Files Patch % Lines
rdmc/external/logparser/base.py 25.66% 132 Missing and 7 partials :warning:
rdmc/forcefield.py 40.70% 67 Missing :warning:
rdmc/external/logparser/utils.py 31.66% 28 Missing and 13 partials :warning:
rdmc/conf.py 64.00% 7 Missing and 2 partials :warning:
rdmc/mol/attribute.py 88.09% 5 Missing :warning:
rdmc/external/inpwriter/gaussian.py 92.72% 2 Missing and 2 partials :warning:
rdmc/mol/compare.py 88.88% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #95 +/- ## =========================================== + Coverage 48.90% 60.62% +11.72% =========================================== Files 39 67 +28 Lines 4795 4874 +79 Branches 1252 1199 -53 =========================================== + Hits 2345 2955 +610 + Misses 2314 1779 -535 - Partials 136 140 +4 ```

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