Excise openff dependency from OpenMM testing#993
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janosh merged 6 commits intomaterialsproject:mainfrom Sep 27, 2024
Merged
Excise openff dependency from OpenMM testing#993janosh merged 6 commits intomaterialsproject:mainfrom
janosh merged 6 commits intomaterialsproject:mainfrom
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@janosh would you mind taking a look? |
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src/atomate2/openmm/utils.py
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| from emmet.core.openmm import OpenMMTaskDocument | ||
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| with suppress(ImportError): |
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TYPE_CHECKING is always False at run time so no need to suppress errors here. also, suppress is quite slow compared to try/except so would usually opt for that
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I initially did try/except but it was caught by the linter. should I override then? nvm, understood ty
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yes, we should ignore that ruff rule that recommends contextlib.suppress. bad rule imo
Co-authored-by: Janosh Riebesell <[email protected]>
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All fixed, thanks for review @janosh |
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looks great! 👍 thanks for the quick turnaround on #923 (comment) @orionarcher
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Nov 16, 2024
* Excise openff dependency from openmm testing * Remove commmented out code * Update src/atomate2/openmm/jobs/base.py Co-authored-by: Janosh Riebesell <[email protected]> * Respond to Yanosh PR and fix type of OpenMM Flow * Fix typo, lint * Add dataclass tag where needed --------- Co-authored-by: Janosh Riebesell <[email protected]>
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This PR removes the openff dependency from the openmm test suite. This conflict originally arose in PR #923.