Move select models to backbone + heads format and add support for hydra #782
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This breaks calculator checkpoints in the way that it is written :'( |
lbluque
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rayg1234
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rayg1234
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rayg1234
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More hydra support
lbluque
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…ra (#782) * convert escn to bb + heads * convert dimenet to bb + heads * gemnet_oc to backbone and heads * add additional parameter backbone config to heads * gemnet to bb and heads * pain to bb and heads * add eqv2 bb+heads; move to canonical naming * fix calculator loading by leaving original class in code * fix issues with calculator loading * lint fixes * move dimenet++ heads to one * add test for dimenet * add painn test * hydra and tests for gemnetH dppH painnH * add escnH and equiformerv2H * add gemnetdt gemnetdtH * add smoke test for schnet and scn * remove old examples * typo * fix gemnet with grad forces; add test for this * remove unused params; add backbone and head interface; add typing * remove unused second order output heads * remove OC20 suffix from equiformer * remove comment * rename and lint * fix dimenet test * fix tests * refactor generate graph * refactor generate graph * fix a messy cherry pick * final messy fix * graph data interface in eqv2 * refactor * no bbconfigs * no more headconfigs in inits * rename hydra * fix eqV2 * update test configs * final fixes * fix tutorial * rm comments * fix test --------- Co-authored-by: lbluque <[email protected]> Co-authored-by: Luis Barroso-Luque <[email protected]> (cherry picked from commit 08b8c1e)
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This PR is heavily inspired and copied from #556 . It was recently decided to move towards a Hydra like architecture where each model can be split into two classes of components, backbone and heads. Instead of reverting changes in #556 to enable this Hydra architecture this PR introduces this framework on top of current main.
Contributions in this PR are copied from work done by:
@mshuaibii @janiceblue @nimashoghi @lbluque @gvahe