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Pull requests: NVIDIA/nvalchemi-toolkit
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fix(data): add bounds check for out-of-range indices in Batch.get_data()
bug
Something isn't working
needs-ci
Needs to have CI run
#49
opened Apr 3, 2026 by
Ryan-Reese
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7 of 9 tasks
fix(dynamics): use forces-based convergence in from_fmax and default ConvergenceHook
#48
opened Apr 2, 2026 by
Ryan-Reese
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6 of 7 tasks
fix(data): preserve other batch edge_index in Batch.append()
#46
opened Apr 2, 2026 by
Ryan-Reese
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7 tasks done
fix(dynamics): use inv_ex with contiguous in NPT.pre_update
#43
opened Apr 2, 2026 by
Ryan-Reese
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5 tasks done
Temp train cleaning
documentation
Improvements or additions to documentation
#40
opened Apr 1, 2026 by
laserkelvin
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15 tasks
fix(data): preserve dynamically-added keys across Batch round-trips
#39
opened Mar 31, 2026 by
Ryan-Reese
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11 of 20 tasks
Replace models with composite calculator pipeline
#34
opened Mar 31, 2026 by
zubatyuk
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9 of 15 tasks
fix: propagate fields in composite ModelCard synthesis
#29
opened Mar 25, 2026 by
zubatyuk
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8 of 15 tasks
update docstrings and examples for units clarity
#16
opened Mar 17, 2026 by
dallasfoster
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14 tasks
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