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Description

This is more or less copied from openforcefield/openff-nagl#216

Something like 80% of the size of this package (when ... packaged) is data files that are only needed for testing:

image

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codecov bot commented Sep 17, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.84%. Comparing base (81d7767) to head (0772a1b).
⚠️ Report is 1 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1329   +/-   ##
=======================================
  Coverage   93.84%   93.84%           
=======================================
  Files          72       72           
  Lines        6316     6316           
=======================================
  Hits         5927     5927           
  Misses        389      389           

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@mattwthompson mattwthompson added this to the 0.4.8 milestone Sep 29, 2025
@mattwthompson mattwthompson modified the milestones: 0.4.8, 0.5.0 Nov 11, 2025
- name: Run example notebooks
run: |
python -m pytest -c pyproject.toml --nbval-lax --dist loadscope -n logical --durations=20 examples/ \
python -m pytest -x -c pyproject.toml --nbval-lax --dist loadscope -n logical --durations=20 examples/ \
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This was originally included for debugging but I think it's worth leaving in

Upsides:

  • When there is a critical failure, like high-level imports breaking, we get ~100 lines back instead of ~100 bazillion
  • Quicker failure reporting when something goes wrong

Downsides:

  • Prone to flakiness
  • Misses other failures if a change causes multiple

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I'm comparing this to OpenFE's config and I think this will start to fix the problem of docs/conf.py being clobbered in all of our software? @mikemhenry?

@mattwthompson mattwthompson marked this pull request as ready for review November 12, 2025 19:36
@mattwthompson mattwthompson force-pushed the do-not-package-test-data branch from 0023a5f to 0772a1b Compare November 18, 2025 22:27
Comment on lines -25 to +27
[tool.setuptools.packages]
find = {}
[tool.setuptools.packages.find]
include = [ 'openff.interchange*' ]
exclude = [ 'openff.interchange._tests.data*' ]
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IIUC this shoud be telling Setuptools where the Python files actually are; currently it just crawls around until it finds Python files, so docs/conf.py is treated as importantly as openff/interchange/components/interchange.py

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I'm comparing this to OpenFE's config and I think this will start to fix the problem of docs/conf.py being clobbered in all of our software? @mikemhenry?

I think so! I haven't tried to track that issue down and just laugh a bit as it zips past my screen.

Once thing to keep in mind is that you can also use this field to control package data files https://setuptools.pypa.io/en/latest/userguide/datafiles.html#exclude-package-data

@mattwthompson mattwthompson merged commit 5f7204c into main Nov 20, 2025
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4 participants