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Radical-AI / torch-sim Public

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Fix over squeezing in `fairchem` and make `trajectory.py` report states other than MDState#4

Merged

abhijeetgangan merged 8 commits intomainRadical-AI/torch-sim:mainfrom

replica_exchange_and_fixesRadical-AI/torch-sim:replica_exchange_and_fixesCopy head branch name to clipboard

Mar 5, 2025

Conversation Commits8 (8)Checks Files changed

Merged

Fix over squeezing in `fairchem` and make `trajectory.py` report states other than MDState#4
abhijeetgangan merged 8 commits intomainfrom
replica_exchange_and_fixes

Commits

Commits on Mar 4, 2025

initial batched mc implementation
orionarcher
committed
Remove overly aggressive sqeeze on fairchem data, this ensures that energy in unbatched runs is a 1D tensor instead of 0D
orionarcher
committed
Clean up trajectory reporting logic and remove reliance on MDState
orionarcher
committed
Remove unneeded print statements from monte_carlo.py
orionarcher
committed

Commits on Mar 5, 2025

Merge commit '7944feb6c1e3177511f8d94e4544ed528dd901b9' into replica_exchange_and_fixes
orionarcher
committed
delete replica exchange
orionarcher
committed
delete validate replica exchange
orionarcher
committed
fix trajectory tests by changing mode -> "w"
orionarcher
committed

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