Making MACE using cuEquivariance work with Torch Script #871
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…as where cueq_config is originally passed by using flags instead
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Hello, cueq should not yet be compatible with torchscript for other internal reasons but it is coming soon. |
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I have an application where I need to use TorchScript, and noticed that it wasn't working with cuEquivariance in the latest version. I have isolated it down to the two instances in the code where a "self.cueq_config" variable is set, with TorchScript not being compatible with the CuEquivarianceConfig class. I have replaced the "self.cueq_config" values with flags taken from cueq_config. A small working example is attached that is runnable with "python test.py --xyz_file=carbon.xyz", which should fail in the current version of MACE but work with the proposed changes.
test_mace_script.tar.gz