Add CPU unit tests for models/rf3; tidy a mypy suppression#316
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lyskov-ai wants to merge 7 commits into
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Add CPU unit tests for models/rf3; tidy a mypy suppression#316lyskov-ai wants to merge 7 commits into
lyskov-ai wants to merge 7 commits into
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…_module Cover the pure numeric helpers in rf3.loss.loss and rf3.util_module: - calc_ddihedralmse_dxyz: the hand-derived closed-form dihedral-loss gradient, pinned against torch.autograd of a mirrored forward, plus zero-at-truth and leading-dim shape preservation. - calc_chiral_grads_flat_impl: empty-centres, scatter routing onto only the centre atoms, index_add_ accumulation for shared atoms, and the no_grad_on_chiral_center flag. - rbf: Gaussian distance-encoding (feature dim, exact values, [0,1]). - init_lecun_normal: module returned, Parameter weight, +/-2*stddev bound, and Lecun std sqrt(scale/fan_in). Test-only; both modules are already mypy-clean. Tests run in float32 (the production coordinate dtype). Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
…duct layer Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
…helpers Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
Replace the central pyproject ignore_errors override for rf3.data.paired_msa with a file-level '# mypy: ignore-errors' directive in the module itself. The module is broken against the installed atomworks (subclasses a now-function) and needs a PandasDataset-API refactor to clear honestly; keeping it in mypy's files scope with an in-file directive makes the suppression visible at the point of breakage and re-enables checking the moment the directive is removed. Co-authored-by: lyskov-ai <277346777+lyskov-ai@users.noreply.github.com>
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Two related pieces of test/type-checking work on
models/rf3, no behavioural changes to the model.CPU unit tests for
models/rf3(the bulk of the diff). Fixture-backed tests pinning the model's pure numeric and behavioural contracts with tiny committed fixtures — no GPU, downloaded checkpoints, or cluster data — so they run in the standard CI environment:layer_utilsshape helpers, the MLFF conformer embedding, triangle attention/multiplication vanilla path, outer-product mean).mypy suppression tidy-up.
rf3/data/paired_msa.pycannot type-check (it subclasses an atomworks class that the current atomworks turned into a factory function, so it also fails to import) and a real fix needs a refactor onto atomworks'PandasDatasetAPI validated on cluster data. Previously it was silenced via a[[tool.mypy.overrides]] ignore_errorsentry inpyproject.toml; that central list is silent and never warns when an entry becomes stale. This moves the suppression to a file-level# mypy: ignore-errorsdirective in the module itself — the module stays in mypy's scope, the reason is documented at the top of the file, and deleting that one line re-enables full checking once the module is fixed.