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Add reproducible generation seed option - #261

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Daniel Zügner (danielzuegner) merged 2 commits into
mainfrom
fix/issue-256-generation-seed
Aug 27, 2026
Merged

Daniel Zügner (danielzuegner) merged 2 commits into
mainfrom
fix/issue-256-generation-seed

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Summary

  • add seed support to CrystalGenerator and mattergen-generate
  • reset Python, NumPy, PyTorch, and CUDA random generators before sampling
  • document that exact reproduction requires the same software and hardware because some CUDA operations are nondeterministic
  • add regression coverage for RNG reset and generator wiring

Fixes #256

Seed Python, NumPy, and PyTorch at the generator boundary and expose the option through mattergen-generate while documenting CUDA reproducibility limits.\n\nCo-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>\nCopilot-Session: 6d151412-121a-41f5-a0ab-bd6a3614c96e
Comment thread mattergen/tests/test_generation_seed.py Outdated
Address review feedback.\n\nCo-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>\nCopilot-Session: 6d151412-121a-41f5-a0ab-bd6a3614c96e
@danielzuegner
Daniel Zügner (danielzuegner) merged commit 41e6c13 into main Aug 27, 2026
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Successfully merging this pull request may close these issues.

mattergen-generate has no seeding option — sampling is non-reproducible (training CLI already supports --seed)

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