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update validation env to include openmm - #319

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dotsdl merged 1 commit into
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validation_env
Oct 28, 2022
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update validation env to include openmm#319
dotsdl merged 1 commit into
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validation_env

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@pavankum

@pavankum pavankum commented Oct 26, 2022

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Update validation env to include openmm and pin pint to < 0.20.

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pavankum requested a review from dotsdl October 26, 2022 19:34
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dotsdl commented Oct 28, 2022

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Why pint < 0.20? Can you elaborate?

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dotsdl approved these changes Oct 28, 2022
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Accepting this for now; we'll hopefully be able to drop openmm as a dependency again here once openforcefield/openff-qcsubmit#204 is merged.

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dotsdl merged commit 1c3311d into master Oct 28, 2022
@pavankum

pavankum commented Oct 28, 2022

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Why pint < 0.20? Can you elaborate?

Just as a precaution for the recent changes in pint that may affect openff-units.

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pavankum commented Oct 28, 2022 •
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@dotsdl This change is causing the validation failure, python/importlib_metadata#405, entry_points() is a dict now. The failure point is https://github.com/openforcefield/openff-toolkit/blob/main/openff/toolkit/typing/engines/smirnoff/forcefield.py#L86. We have to pin to 4.11.4 for now.

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pavankum commented Oct 29, 2022

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On second thoughts, it looks like a bad environment resolution by conda (or mamba) on the validation CI

importlib-metadata        5.0.0              pyha770c72_1    conda-forge
importlib_metadata        1.5.0                    py38_0    conda-forge

When I test locally if both are 5.0.0 it works,

importlib-metadata        5.0.0              pyha770c72_1    conda-forge
importlib_metadata        5.0.0                hd8ed1ab_1    conda-forge

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pavankum commented Oct 29, 2022

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pinning it in #320

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@pavankum @dotsdl