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check dependency
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.github/workflows/testing.yml

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@@ -99,7 +99,7 @@ jobs:
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test-openff:
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# prevent this action from running on forks
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if: github.repository == 'materialsproject/atomate2'
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#if: github.repository == 'materialsproject/atomate2'
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services:
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local_mongodb:

pyproject.toml

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@@ -121,7 +121,8 @@ strict = [
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strict-openff = [
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"mdanalysis==2.9.0",
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"monty==2025.3.3",
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"openmm-mdanalysis-reporter==0.1.0",
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#"openmm-mdanalysis-reporter==0.1.0",
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"openmm-mdanalysis-reporter @ git+https://github.com/sef43/openmm-mdanalysis-reporter.git@86e8bdffb63bbe9b13430ba97e2a67b85c996048"
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"openmm==8.1.1",
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"pymatgen==2024.11.13", # TODO: open ff is extremely sensitive to pymatgen version
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"mdanalysis==2.9.0"

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