VACF calculation does not seem to respect batching
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Assessment
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Newbie friendliness
- 42/100
- Issue type
- Feature
- Clarity
- Mostly clear
- Activity status
- Quiet
- Domain
- machine-learning
Research direction
Start from the VelocityAutoCorrelation calculator under properties.correlations and how it is invoked on batched MD trajectories. Trace whether per-system VACF trajectories are reduced to a single output instead of a tensor of shape (*, n_systems). Confirm intended batching behavior against other correlation properties, then add or extend tests that run a small batched simulation and assert the vacf shape.
Written by the indexing model from the issue text.
Description
I've been trying to use the properties.correlations.VelocityAutoCorrelation calculator in batched MD simulations, but it seems that only one VACF trajectory is reported. I think it's intuitive that the vacf property would, in this case, be a tensor of shape (*, n_systems).
Is this intended behavior? If not, I'm happy to write up a small example. If so, I think this would be a very nice enhancement. I have a custom implementation for this I'm also happy to show off, but it's a little hacky.
- Dominant language
- Python
- Stars
- 502
- Forks
- 108
- Avg merge
- 1d 1h
- Merged PRs (30d)
- 12
Getting set up
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First steps
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