Add enhanced-sampling submodule: metadynamics, boxed dynamics, and loxodynamics#581
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amateurcat wants to merge 5 commits into
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Add enhanced-sampling submodule: metadynamics, boxed dynamics, and loxodynamics#581amateurcat wants to merge 5 commits into
amateurcat wants to merge 5 commits into
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add enhanced_sampling module, reconstruct meta-dynamics functions and moved them into the new module implemented Boxed MD
add loxodynamics
Fix format with pinned ruff 0.15.4
CompRhys
added
the
feature
CompRhys
reviewed
Jun 26, 2026
| return out.index_add(dim, system_idx, src) | ||
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| class LogfermiWall(ModelInterface): |
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Can we append Model to the name here to name it clearer?
CompRhys
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Jun 26, 2026
| return {"energy": energy, "forces": forces, self.energy_label: energy} | ||
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| class RMSDCV(ModelInterface): |
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Can we append Model to the name here to name it clearer?
CompRhys
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Jun 26, 2026
| raise ValueError(f"{self.activation=} must be one of {_ACTIVATIONS}") | ||
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| class ShiftedSoftplus(nn.Module): |
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is there no common library that already defines this?
CompRhys
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Jun 26, 2026
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| @dataclass | ||
| class DescriptorNormalizer: |
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again do we need to implement this here rather than import a standard mean-variance normalizer?
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Thanks for the feature contribution! I gave it a quick glance today but will look in more details next week. Comments thus far are just nits not looking at the algorithms/test coverage yet. |
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Adds a self-contained torch_sim.enhanced_sampling submodule of enhanced-sampling methods that compose with any MLIP via SumModel