Introduce Dedicated ConformationDAG Stage for Conformational Analysis#366
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harryswift01 merged 3 commits intoJun 16, 2026
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This PR contains more work to pull out key code features so that we can build on the parallel code to bring more of the workload into the dask parallel segments of the program. Looks like everything has been included such as code, docs, tests etc and is a needed feature in the code base.
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Summary
This PR introduces a dedicated
ConformationDAGstage for conformational state construction. Previously, conformational/dihedral analysis was executed as part of the staticLevelDAGnode list. This change separates conformational state construction into its own workflow stage between static structural setup and frame-local covariance/neighbour execution, while preserving the existing serialConformationStateBuilderbehaviour.Changes
Introduce
ConformationDAGstage:ConformationDAGclass to own conformational state construction.ConformationStateBuilder.shared_data["conformational_states"]shared_data["flexible_dihedrals"]Update
LevelDAGorchestration:Updated
LevelDAGso workflow execution now follows:_run_conformation_stage(...)method.Update tests and documentation:
ConformationDAGtests.LevelDAGorchestration tests to include the new conformation stage.CodeEntropy.levels.conformation_dag.Impact
ConformationStateBuilderimplementation.