Default settings of Structure.relax()
fails to synchronize tensor locations (CPU/GPU) on GPU-enabled environments
#3715
Labels
Python version
Python 3.9.18
Pymatgen version
2023.12.18
Operating system version
Ubuntu 22.04.4 LTS
Current behavior
Running the
relax()
method ofpymatgen.core.Structure
object with default settings on a GPU-enabled environment raisesRuntimeError
, saying the tensors involved in computation are not on the same device.Expected Behavior
The structural relaxation would run without error, with all intermediate tensors copied to/from GPU as needed to ensure all operations occur within the same device.
Minimal example
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