Add grace to train #663
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Add grace to train #663
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janus train now takes the architecture as an argument. The architecture is match to the appropriate runner.
Now mace and nequip both output to ./janus_results by default.
Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>
Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com>
harveydevereux
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Feb 5, 2026
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This file would not be required if we upgraded to tensorpotential 0.5.5 since that add extxyz support.
It is small though, and it requires various modifications to the xyz's we have as well
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We definitely should upgrade at some point, but it introduces conflicts with basically everything else via PyTorch/CUDA conflicts (see ICAMS/grace-tensorpotential#23), if I remember correctly
This may be more tractable once we cut out some of the unsupported MLIPs from our extras
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Grace is quite slow it seems (60s for 1 epoch fine-tuning) and memory hungry (13Gb)