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Admit point-group MgO EOS runs safely - #58

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benjipeng merged 1 commit into
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feat/dft-mgo-uzh-transferability
Aug 27, 2026
Merged

Admit point-group MgO EOS runs safely#58
benjipeng merged 1 commit into
mainfrom
feat/dft-mgo-uzh-transferability

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Summary

  • add a full-versus-reduced energy oracle before point-group MgO EOS admission
  • fall back to the full k-point mesh when method validation fails
  • record the rejected CP2K 2026.1 UZH transferability diagnostic without weakening scientific gates

Verification

  • uv run ruff check src/mlx_atomistic/benchmarks/dft_mgo_eos_runner.py tests/test_dft_mgo_eos.py
  • uv run pytest -q tests/test_dft_mgo_eos.py
  • uv run python scripts/sync_site_docs.py --check
  • uv run --group docs python scripts/gen_api_docs.py
  • uv run python -m mlx_atomistic.benchmarks.dft_gth_transferability --json

@benjipeng
benjipeng merged commit 91ae114 into main Aug 27, 2026
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@benjipeng
benjipeng deleted the feat/dft-mgo-uzh-transferability branch August 27, 2026 00:30
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