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Test hybrid multi-head backend parity#1537

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darthjaja6 wants to merge 1 commit into
ACEsuit:developfrom
darthjaja6:fix/mh1-cueq-parity-1298
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Test hybrid multi-head backend parity#1537
darthjaja6 wants to merge 1 commit into
ACEsuit:developfrom
darthjaja6:fix/mh1-cueq-parity-1298

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Summary

  • extend the CUDA multi-head parity regression from pure cuEquivariance to the hybrid cuEquivariance/OpenEquivariance conversion
  • exercise both DFT and MP2 heads
  • compare energy, forces, and stress against the e3nn reference

Context

Issue #1298 reports large and non-deterministic MACE-MH-1 disagreements with both CuEq and hybrid acceleration. The historical multi-head readout leakage is already fixed, and current tests cover pure CuEq, but the reported hybrid path had no equivalent regression coverage.

Validation

  • MACE_REQUIRE_CAPS=gpu,cueq,oeq pytest tests/backends -q — 52 passed
  • Black, isort, pylint, and git diff --check

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