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1 parent c040c8e commit 95fd127Copy full SHA for 95fd127
pyproject.toml
@@ -121,7 +121,9 @@ 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",
+ #"openmm-mdanalysis-reporter==0.1.0",
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+ "mdareporter @ git+https://github.com/sef43/openmm-mdanalysis-reporter.git@86e8bdffb63bbe9b13430ba97e2a67b85c996048",
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+ "h5py==3.13",
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"openmm==8.1.1",
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"pymatgen==2025.4.20", # TODO: open ff is extremely sensitive to pymatgen version
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"mdanalysis==2.9.0"
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