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NVIDIA-BioNeMo
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nvMolKit
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Enable eigenvalue ETKDG coordinate generation
- #292
#292
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scal444
merged 7 commits into
NVIDIA-BioNeMo:main
NVIDIA-BioNeMo/nvMolKit:main
from
scal444:codex/issue288-eigen-coords
scal444/nvMolKit:codex/issue288-eigen-coords
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Sep 14, 2026
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Enable eigenvalue ETKDG coordinate generation
#292
scal444
merged 7 commits into
NVIDIA-BioNeMo:main
NVIDIA-BioNeMo/nvMolKit:main
from
scal444:codex/issue288-eigen-coords
scal444/nvMolKit:codex/issue288-eigen-coords
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Commits
Commits on Sep 10, 2026
Enable eigenvalue ETKDG coordinate generation
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0e70204
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Optimize eigen coordinate generation
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6022b4a
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Commits on Sep 11, 2026
Stop ETKDG round scan when batch is full
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9096892
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Fix ETKDG coordgen test setup
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0eb0f18
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Merge remote-tracking branch 'official/main' into codex/issue288-eigen-coords
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ec52cfe
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Honor eigensolver failures in coordinate generation
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d39fd72
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Allow small-system eigen coordinate generation
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