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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

Python version supports #88

Closed xiaoruiDong closed 3 months ago

xiaoruiDong commented 3 months ago

Inspired by #87, this PR aims to update the support of different Python versions:

codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 27.02703% with 27 lines in your changes are missing coverage. Please review.

Project coverage is 48.90%. Comparing base (603849f) to head (c146c97).

Files Patch % Lines
rdmc/external/logparser/utils.py 21.87% 25 Missing :warning:
rdmc/external/logparser/base.py 60.00% 2 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #88 +/- ## ========================================== - Coverage 49.08% 48.90% -0.19% ========================================== Files 39 39 Lines 4759 4795 +36 Branches 1247 1252 +5 ========================================== + Hits 2336 2345 +9 - Misses 2287 2314 +27 Partials 136 136 ```

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xiaoruiDong commented 3 months ago

Python 3.7 unit tests fail specifically at resonance structure generation of polycyclic molecules, which needs Clar optimization, and an older version of scipy linprog doesn't accept the "integrity" argument. I guess this is fine, given the bulk functionality if fine and the support of Python 3.7 will be ended soon.