MACE Wrapper Update - Instantiate Other MACE Modules #222
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… as ScaleShiftMACE
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laserkelvin
approved these changes
May 24, 2024
| @@ -26,6 +26,7 @@ class MACEWrapper(AbstractPyGModel): | |||
| def __init__( | |||
| self, | |||
| atom_embedding_dim: int, | |||
| mace_module=MACE, | |||
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Can you add the type hints to this signature?
mace_module: Type[Mace] = MACE
laserkelvin
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This PR introduces the ability to instantiate different types of MACE modules that subclass the base MACE class in the upstream repo. The optional kwarg
mace_moduleis mean to specify which submodule is to be used, for exampleScaleShiftMACE. The required kwargs of the desired submodule are checked in addition to the base MACE class.This PR also addresses a bug where the
atomic_numberskwarg were short by one creating the list fromnum_atom_embeddingstarting at 1.