Code

Develop#172

Code

Merged

knc6 merged 37 commits intomainusnistgov/alignn:mainfrom developusnistgov/alignn:developCopy head branch name to clipboardDec 2, 2024

+1,580-900

Commits

Commits on Oct 26, 2024

• Add radius_graph_jarvis.

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  d599de3

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Commits on Oct 27, 2024

• Add ALIGNN_FF2, radius_graph_jarvis.

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  77837a3

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• Lint.

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• Lint

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• Lint

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• Add images in all graphs.

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Commits on Oct 29, 2024

• External.

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Commits on Nov 3, 2024

• New models for testing only.

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Commits on Nov 4, 2024

• Clean up.

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• PyTest fix.

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Commits on Nov 5, 2024

• Fix calculator.

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Commits on Nov 6, 2024

• Update train.py.

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Commits on Nov 9, 2024

• additional outputs.

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• Arr 0 fix.

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Commits on Nov 18, 2024

• stress change.

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Commits on Nov 19, 2024

• Add new models.

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• Update README.md

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  d837b3f

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Commits on Nov 20, 2024

• Add stress method.

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  ceb9813

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• GH Yaml.

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  4c0dfd5

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• Slow test fix

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• Coverage update.

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• Coverage update.

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• Add NPT test.

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• Add NPT test.

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Commits on Nov 21, 2024

• Os.

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Commits on Nov 25, 2024

• Back to old stress calculator.

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Commits on Dec 2, 2024

• Fix calculator

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  af3ae5d

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• Update README.md

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  9349975

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• Fix tests.

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  d28077f

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• New FFs.

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  40c22a2

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• Phonons fix.

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  3a3987e

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• calc fix

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• Update README.md

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• Update README.md

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• Update ff.py

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• Update README.md

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• Update README.md

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