Comments (2)
This turned out to be a big one. We now have Iso2 (and even rewrote the old IsoRun to use) DataLoaders,
however, we mainly use it internally for the batch functionality.
It remains to show how well it works with other DataLoaders and how/if we use DataLoader for adaptive sampling / data selection.
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closing in favor of #14
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Related Issues (20)
- Clean up VGV HOT 2
- Look into save_reactive_coord HOT 1
- VGV adaptive sampling
- Clean up MOR HOT 1
- add SimulationData type HOT 3
- Remove the old IsoRun HOT 1
- Move Molly support to Extension
- Release 1.0
- Switch to PythonCall.jl
- Define the IsoSimulation interface
- pairwise distance feature cutoff parameter HOT 1
- Convergence metric via adaptive sample distribution
- IsoForce seems to be bugged for T != 1 HOT 1
- Save momentum in Langevin simulations HOT 2
- replace vec_to_coords by reinterpret
- Girsanov for Overdamped Langevin HOT 1
- Change ys dimensions as to reflect batch in last dimension?
- Alignment of molecules
- Example / Tests HOT 1
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