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Fix D3 wrapping for periodic positions#171

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codex/fix-d3-periodic-wrap
Open

Fix D3 wrapping for periodic positions#171
timduignan wants to merge 1 commit into
mainfrom
codex/fix-d3-periodic-wrap

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@timduignan

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Summary

  • pass wrap_positions through the nvalchemiops neighbor-list helper
  • make AlchemiDFTD3 request wrapping internally so direct D3 calls are invariant to unwrapped periodic coordinates
  • add a regression test for integer-cell translated periodic positions

Why

AlchemiDFTD3.forward is a public wrapper boundary and can be called directly by dynamics code. It previously relied on callers to pre-wrap periodic positions, which can silently undercount D3 interactions for unwrapped coordinates.

Tests

  • /Users/timothyduignan/Projects/orb-meta/SIM/libs/core/.venv/bin/python -m pytest tests/forcefield/test_d3.py -q
  • /Users/timothyduignan/Projects/orb-meta/SIM/libs/core/.venv/bin/python -m ruff check orb_models/common/atoms/graph_featurization.py orb_models/forcefield/inference/d3_model.py tests/forcefield/test_d3.py
  • git diff --check

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