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HatPdotS wants to merge 4 commits into
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Dev#60
HatPdotS wants to merge 4 commits into
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@HatPdotS

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Version 0.6.4

  • Switched the scaler's default scale-fit objective from nll to unit-weight ls
  • Replaced the per-bin log_scale with a Chebyshev polynomial c_iso in sin(theta)/lambda
  • Replaced the solvent Debye-Waller factor with k_sol exp(-ln2 (ss/ss_half)^n), merged sigmoid exponential form
  • Fixed the solvent-mask candidate enumeration, which missed voxels near the atom's grid node
  • Removed the solvent-mask Gaussian smoothing

HatPdotS and others added 4 commits August 14, 2026 16:18
The scale fit computed its normalisation constant 1/sum(F_obs^2) via
.double(), which raises on MPS: the backend has no float64, and
PYTORCH_ENABLE_MPS_FALLBACK covers unimplemented ops, not unsupported
dtypes. This broke every test reaching get_scales()/refine_scaler() on
the Accelerator CI job, and equally breaks a real TORCHREF_DEVICE=mps
refinement.

The float64 was unnecessary rather than misplaced. The constant rescales
every term of the objective identically, so its own precision cancels out
of the minimiser, the gradient direction and the likelihood:penalty
ratio; it only has to be finite, positive and O(1)-producing. float32
gives it to ~5e-8 relative on real work sets (torch.sum reduces pairwise,
so error grows like log(N)*eps, not N*eps).

Also stop the batched direct-summation paths allocating their accumulator
as complex128 regardless of configuration, which raises on MPS once
max_memory_gb splits the reflection loop and made the batched output
dtype disagree with the unbatched one.

Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com>
Claude-Session: https://claude.ai/code/session_01Ldd5qF6gWrhgHMiv7FcfW1
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