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Add Widom insertion#34

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chiang-yuan wants to merge 33 commits intomainatomind-ai/mlip-arena:mainfrom dev/widom-insertionatomind-ai/mlip-arena:dev/widom-insertionCopy head branch name to clipboard

+105,660-55

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Commits on Dec 20, 2024

• unify get_calculator function

  chiang-yuan

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  c9472ed

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• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  760456c

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• add widom insertion task skeleton; add readme on tasks

  chiang-yuan

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  a1654ba

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Commits on Dec 21, 2024

• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  b1103dd

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• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  3cef3ec

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• revert change on test

  chiang-yuan

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  f31894d

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Commits on Dec 22, 2024

• add mof flow, example widom insertion notebook

  chiang-yuan

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  43487d5

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• Merge branch 'main' into dev/widom-insertion

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  475d17b

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• Merge branch 'main' into dev/widom-insertion

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  76199c3

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• add input module

  chiang-yuan

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  c960fb1

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• add mit sublicense

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  17bb201

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• add unit test

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  a490e43

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• add logging and license info

  chiang-yuan

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  a8f13fa

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• fix generator

  chiang-yuan

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  3fc9a24

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• fix OPT task output problem

  chiang-yuan

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  7db22b6

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• fix misspelling

  chiang-yuan

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  7bd9e51

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• update notebook

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Commits on Dec 23, 2024

• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  a8628b7

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Commits on Jan 3, 2025

• update representative 9 MOFs for widom

  hspark1212

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• delete original examples

  hspark1212

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  97e9ce2

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• golddac example

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  879f718

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• update default fold 2 to 3

  hspark1212

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  2ff60c7

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• deactivate handling invalid interaction energy when atoms are too close

  hspark1212

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Commits on Jan 10, 2025

• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  c995002

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• clean up

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  ec57b76

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• comma

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Commits on Jan 11, 2025

• fix dispersion; improve logging

  chiang-yuan

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  22ebcbe

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• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  7896210

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Commits on Jan 12, 2025

• promote tasks up to module level

  chiang-yuan

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  f4bf91c

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• Merge branch 'main' into dev/widom-insertion

  chiang-yuan

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  66f0d95

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Commits on Jan 17, 2025

• Merge branch 'main' into dev/widom-insertion

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  1ff0a46

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Commits on Jan 20, 2025

• add interaction energy error plot

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• add MACE-MPA model

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