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Becksteinlab / MDPOW

Calculation of water/solvent partition coefficients with Gromacs.
https://mdpow.readthedocs.io
GNU General Public License v3.0
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test data not included in installable package #293

Closed orbeckst closed 1 week ago

orbeckst commented 1 week ago

Tests cannot be run from an installed package:

pip install mdpow
pytest --pyargs mdpow   # <--- FAILS

The files under mdpow/tests/testing_resources/ are not included as data files in the package.

orbeckst commented 1 week ago

Including the testing resources increases the package size from 3.1M to 23M.

orbeckst commented 1 week ago

Following https://setuptools.pypa.io/en/latest/userguide/datafiles.html we could include data files in the tar.gz but exclude from the wheel.

orbeckst commented 1 week ago

Note that pip installing from sdist builds a wheel and that excludes tests so it's still not possible to run

pytest --pyargs mdpow

For right now, must run tests with sources.