Fix ase_atoms_to_atom_graphs not respecting given flag for graph computation and add device parameter to graph computation functions.
#35
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Enhances flexibility by allowing users to specify the device for tensor operations in edge feature calculation and graph computation. Defaults to GPU if available, maintaining existing behavior while enabling custom device selection. Also, previously, the passed device to the `ase_atoms_to_atom_graphs` was not being forwarded to the graph computation step, causing the graph computation to use the device output by `get_device`, regardless of the input device parameter. This has been fixed as well.
nimashoghi
requested review from
DeNeutoy,
benrhodes26,
jg8610 and
reactiv
as code owners
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Previously, the passed device to the
ase_atoms_to_atom_graphswas not being forwarded to the graph computation step, causing the graph computation to use the device output byget_device, regardless of the input device parameter. This has been fixed in this PR.