NPTLangevinState inherits from MDState #299
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When inheriting from MDState (which ultimately inherits from SimState with a field that has a default value), Python's dataclass mechanism requires all fields without defaults to come before fields with defaults. Using kw_only=True resolves this ordering constraint while maintaining backward compatibility since all existing instantiations already use keyword arguments.
NPTLangevinState now follows the same pattern as MDState (its parent class): - Store momenta as a field - Compute velocities as a property (inherited from MDState) This makes NPTLangevinState consistent with other MD integrator states and properly leverages the MDState inheritance hierarchy. Changes: - Remove velocities field from NPTLangevinState dataclass - Remove custom momenta property (now inherited from MDState) - Update all step functions to work with momenta: - Convert momenta to velocities where needed: momenta / masses.unsqueeze(-1) - Convert velocities back to momenta for updates: velocities * masses.unsqueeze(-1) - Update noise generation to match momenta shape - Update npt_langevin_init to pass momenta instead of velocities - Update test fixture to use momenta field
CompRhys
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Oct 20, 2025
CompRhys
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Oct 20, 2025
CompRhys
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Oct 20, 2025
CompRhys
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Oct 20, 2025
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Thanks for the fixes! A few nit comments that should be fixed before merging.
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Thanks for the review! Tweaks made! |
CompRhys
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Oct 20, 2025
Signed-off-by: Rhys Goodall <rhys.goodall@outlook.com>
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Summary
Resolves: #291
This updates the
NPTLangevinStateto inherit fromMDStateinstead ofSimState. Updated the state calculations to use momenta instead of velocities to match other MD integrators.Checklist
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