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Fix relaxations for FAENet and add EquiformerV2 model #57
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Update the branch to add:
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Merge learned canonicalization into equiformer branch
Tests pass (except for qm7x which were not working on main branch as well) and canonicalization is also compatible with old frame_averaging arguments |
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Two new features were added here because they were simultaneously being tested:
A continue_from_dir.sh script was added to the
scripts
folder to run these relaxations, here is how we can for example run relaxations on FAENet:./scripts/continue_from_dir.sh $S2EF_JOBID run-relaxations faenet-is2re-all