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Consolidate Python config files #1104

Merged
merged 18 commits into from
Jan 21, 2025
Merged

Consolidate Python config files #1104

merged 18 commits into from
Jan 21, 2025

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mattwthompson
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Description

I don't like TOML

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codecov bot commented Nov 13, 2024

Codecov Report

Attention: Patch coverage is 66.66667% with 6 lines in your changes missing coverage. Please review.

Project coverage is 93.36%. Comparing base (78460a1) to head (734613f).
Report is 19 commits behind head on main.

Files with missing lines Patch % Lines
openff/interchange/foyer/_create.py 66.66% 2 Missing ⚠️
openff/interchange/foyer/_guard.py 60.00% 2 Missing ⚠️
openff/interchange/foyer/_nonbonded.py 66.66% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1104      +/-   ##
==========================================
- Coverage   93.45%   93.36%   -0.09%     
==========================================
  Files          68       69       +1     
  Lines        5985     5997      +12     
==========================================
+ Hits         5593     5599       +6     
- Misses        392      398       +6     

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@mattwthompson mattwthompson force-pushed the consolidate-config branch 3 times, most recently from 04a4ed8 to 92f5cc4 Compare November 13, 2024 17:36
@mattwthompson
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Unfortunately, is looking at openff/interchange/foyer/*.py and not the proper location when doing from foyer import ...

This is probably the cause?

[tool.setuptools.packages.find]
where = ["openff/interchange"]

@mattwthompson mattwthompson marked this pull request as ready for review November 14, 2024 23:02
@mattwthompson mattwthompson force-pushed the consolidate-config branch 6 times, most recently from 9ae2ae6 to b5639f0 Compare January 16, 2025 19:37
@mattwthompson mattwthompson marked this pull request as draft January 16, 2025 19:57
@mattwthompson
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Well that was (not) fun. Some things I baked in here

  • Setting code coverage option at the project level conflicts with my desire to not track coverage in examples. Hence -c /dev/null
  • Having a module named foyer/__init__.py should be fine but I ran into some issues which were hard to pinpoint or absolve away. I know not to have a foyer.py file, but I thought modules were okay.
    • This can cause a sort of false positive of has_package("foyer") which picks up something from the wrong path and returns True, so at a few points I look to see if I can grab from foyer.forcefield import Forcefield or something like that and store it as a boolean.
  • I'm still not sure what tool.setuptools.packages.find does
  • tool.mypy.python_version only sets what Python version is used when mypy is called and can be updated whenever

@mattwthompson mattwthompson marked this pull request as ready for review January 21, 2025 22:41
@mattwthompson mattwthompson merged commit 94c1ad1 into main Jan 21, 2025
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@mattwthompson mattwthompson deleted the consolidate-config branch January 21, 2025 22:42
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2 participants