add espaloma tests #1450
add espaloma tests #1450
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To disambiguate between esaplaoma and espaloma charge, we need to track HAS_ESPALOMA separately from HAS_ESPALOMA_CHARGE
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1450 +/- ##
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- Coverage 95.25% 93.21% -2.05%
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Files 172 172
Lines 14487 14498 +11
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- Hits 13800 13514 -286
- Misses 687 984 +297
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We will need to update the logic when we start testing on python 3.14 |
| run: echo "date=$(date +%Y-%m-%d)" >> "${GITHUB_OUTPUT}" | ||
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| - name: "Setup Micromamba" | ||
| if: ${{ matrix.python-version != '3.13' }} |
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do you expect this to work with python 3.14, or should this be <'3.13'?
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idk how to do a less than for a string comparison, it really depends what happens in conda-forge land for rebuilds for different python versions.
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| @pytest.mark.skipif(not HAS_ESPALOMA, reason='espaloma is not available') | ||
| def test_dry_run_espaloma_vacuum(benzene_vacuum_system, tmpdir): |
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Ideally, we should check more things, like if the partial charges made it through, etc.. I'm ok with this as a smoke test, but we should raise a separate issue to try it out in a production setting.
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Agreed, I'll raise an issue, maybe we can add a GPU test where we run some MD with parameters from espaloma.
Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com>
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No API break detected ✅ |
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Fixes #1449