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MACE atomate2 interface #150

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QuantumChemist opened this issue Oct 17, 2024 · 1 comment
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MACE atomate2 interface #150

QuantumChemist opened this issue Oct 17, 2024 · 1 comment
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In atomate2, the handling of the force field potential handling was generalized and therefore changed a bit.
From this PR materialsproject/atomate2#1017 it seems that they don't allow a custom MACE potential to be used in the PhononMaker, which was definitely possible before because it's interfaced in autoplex like this now.
So it might be good to double check this to prevent breaking the current code functionality.
@QuantumChemist QuantumChemist self-assigned this Oct 17, 2024
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this issue was sorted out a while ago

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