Use MPS backend if available and `use_device=None`, add `CHGNET_DEVICE` env var

CederGroupHub / chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

https://doi.org/10.1038/s42256-023-00716-3

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Closed janosh closed 7 months ago

janosh commented 7 months ago

prev would default to CPU in that case. we should default to the fastest hardware available on Mac.

this also ensures we test MPS backend in CI to catch breaking changes as in #130