8000 Update the MACE harness for version 0.3.9+ · Issue #464 · MolSSI/QCEngine · GitHub
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Update the MACE harness for version 0.3.9+ #464

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Update the MACE harness for version 0.3.9+#464

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@jthorton
jthorton
opened on Jan 14, 2025

The newest version of pymace=0.3.9 does not allow for jit compilation of old models, a workaround is detailed here which should be included in the harness for now. While working on this we should also add support for getting the hessian from MACE.

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