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Flexible property prediction heads#362

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M-R-Schaefer merged 61 commits intomainapax-hub/apax:mainfrom dtensorapax-hub/apax:dtensorCopy head branch name to clipboardDec 3, 2024

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Commits on Oct 30, 2024

• first sketches

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Commits on Nov 1, 2024

• removed atomistic model, added properties dict

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• removed atomisticmodel import

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• first draft of latent ewald sum

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• working implementation of property heads

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• added property head to builder

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• fixed stress and added property shift

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• moved divisor out of inner loss function

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Commits on Nov 2, 2024

• fixed properties head

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• removed outdated comment

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• removed old additional properties flag

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• added additional properties to dataset

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• fixed loss fns, added additinoal prop to convert

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Commits on Nov 4, 2024

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Commits on Nov 5, 2024

• fixed bal and shallow ens

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• remove atomistic model

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• fixed template

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• fixed jaxmd and shallow ens compat

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• apax nodes eager mode

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• no longer error when restarting finished training

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• fixed remaining tests

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Commits on Nov 6, 2024

• Merge branch 'main' into dtensor

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Commits on Nov 17, 2024

• removed barrier wait

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• shallow ensemble compatibility for property head

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• moved dtype parsing into models

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• more dtype refactoring

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• atom mask compatibility with arbitrary sized arrays

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• removed old additional proeprteis docstring

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• remove debug comments

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• detect which labels to get via loss config

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• Merge branch 'dtensor' of https://github.com/apax-hub/apax into dtensor

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• Merge branch 'main' into dtensor

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• fixed tests

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• Merge branch 'dtensor' of https://github.com/apax-hub/apax into dtensor

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Commits on Nov 19, 2024

• Merge branch 'main' into dtensor

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Commits on Nov 26, 2024

• Merge branch 'main' into dtensor

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• remove direct coulomb

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• fix additional properties in batchprocessor

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• full compatibility with pbp dataset

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Commits on Nov 28, 2024

• Merge branch 'main' into dtensor

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• added test for property head

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• added test for ewald added masking

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• added maskig fixed ZBL

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• removed call to param file

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• added docs, fixed zbl energy shape

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• added repulsion potentials to md test

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• Merge branch 'dtensor' of https://github.com/apax-hub/apax into dtensor

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Commits on Dec 3, 2024

• Merge branch 'main' into dtensor

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• removed old comment

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