feat(cv): support inline H5 RMSD references with end-to-end coverage - #74
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xiaoxuan-yu wants to merge 3 commits into
Open
xiaoxuan-yu wants to merge 3 commits into
xiaoxuan-yu wants to merge 3 commits into
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yuhaosimba
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Sep 24, 2026
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This pull request introduces comprehensive support for native inline RMSD reference coordinates in the H5 protocol format, improves validation and error handling for RMSD collective variables, and adds robust end-to-end and unit tests to ensure compatibility and correctness across both native and legacy H5 input formats. The changes also update documentation and test instructions to reflect the new features and workflows.
Support for native inline RMSD references and improved validation:
ProtocolCVH5Readerto support reading RMSD reference coordinates directly from the protocol dataset (/cv/<name>/coordinate) in addition to the legacy restart path, with validation for shape, finiteness, and CV type. Conflicting references are detected and rejected. [1] [2]Documentation updates:
Testing enhancements:
test_rmsd_cv_e2e.pyandrmsd_cv_e2e_producer.py) that generates native and legacy RMSD H5 input using both Xponge and XpongeCPP, runs SPONGE, and independently verifies RMSD values and bias forces against a NumPy/Kabsch oracle. Also tests restart behavior for reproducibility. [1] [2]