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Add atomization-consistent training#123

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lubbersnick merged 20 commits intolanl:developmentlanl/hippynn:developmentfrom lubbersnick:atomizationlubbersnick/hippynn:atomizationCopy head branch name to clipboardJan 22, 2025

+493-66

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Commits on Jan 7, 2025

• Update example

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  6ddb701

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• update imports to base package

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  c98579f

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• add atomization torch code

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  4c18e04

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• Improve error message

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• fix type check in database

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• allow bias=None with hierarchical pretraining

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• add core code for atomization consistency

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• allow value nodes to stay stored as arbitrary python objects

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• Improve fallback handling for unique node finder

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  5bc48e8

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• update interface to ase and lammps for atomization consistent networks

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  5aa82ed

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• add test for atomization consistent learning

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  318d74a

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• fix issue lanl#121

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• fix stray debugging code

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Commits on Jan 10, 2025

• update changelog and documentation

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  c7763f3

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• update example with additional arguments

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• recover if lammps installation was not complete

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• update default for example

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Commits on Jan 13, 2025

• add example readme

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• update example defaults

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Commits on Jan 14, 2025

• Fix bug with custom kernel warnings

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