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lines changed Original file line number Diff line number Diff line change 99
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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 :
Original file line number Diff line number Diff line change @@ -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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