Fix indexing and enable stress prediction in NequIP & Allegro #3428
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update neq/allegro models & TEST_FILES from NequIP==0.5.6 to NequIP==0.6.0 change parsing of dtype from custom subroutine to torch_model_read_metadata add kinds comparison cp2k torch add prediction of stress and add stress to regtest for nequip water-bulk-dp.inp
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This PR introduced a bug in parallel builds (wrong results). Can you check what is going on there? |
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This PR introduces a number of fixes and enables stress prediction with NequIP and Allegro:
fix indexing of elements in cp2k to correspond to the indexing of torch model
update NequIP/Allegro models & TEST_FILES from NequIP==0.5.6 to NequIP==0.6.0
change parsing of dtype from custom subroutine to torch_model_read_metadata, see allegro/nequip: run with float32 or float64, check if TF32 is used, freeze model #2786
add kinds comparison cp2k torch
add prediction of stress and add stress to regtest for nequip water-bulk-dp.inp