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Package runtime resources for installed CLI - #263

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Daniel Zügner (danielzuegner) merged 2 commits into
mainfrom
fix/issue-254-wheel-runtime-data
Aug 27, 2026
Merged

Package runtime resources for installed CLI#263
Daniel Zügner (danielzuegner) merged 2 commits into
mainfrom
fix/issue-254-wheel-runtime-data

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@danielzuegner Daniel Zügner (danielzuegner) commented Aug 27, 2026

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Summary

  • move sampling configurations into the mattergen package so installed generation can find them
  • use the source-checkout reference datasets when available
  • otherwise download and cache reference datasets from the MatterGen Hugging Face repository
  • update evaluation documentation for automatic reference retrieval
  • add wheel-resource regression coverage

Reference artifacts

The required datasets are published in microsoft/mattergen at the paths consumed by this change:

  • data-release/alex-mp/reference_MP2020correction.gz
  • data-release/alex-mp/reference_TRI2024correction.gz

Fixes #254

Move sampling configurations into the Python package and lazily retrieve reference datasets from the MatterGen Hugging Face repository when they are not available in a source checkout.\n\nThe reference datasets must be uploaded to the Hugging Face repository before release.\n\nCo-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>\nCopilot-Session: 6d151412-121a-41f5-a0ab-bd6a3614c96e
Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>\nCopilot-Session: 6d151412-121a-41f5-a0ab-bd6a3614c96e
@danielzuegner
Daniel Zügner (danielzuegner) merged commit bf692a1 into main Aug 27, 2026
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Successfully merging this pull request may close these issues.

mattergen==1.0.3 PyPI wheel is unusable: generate/evaluate/train fail on missing runtime data (sampling_conf, gemnet-dT.json, data-release, conf/)

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