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Atomate2 jz pheasy_phonon#976

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leslie-zheng wants to merge 33 commits intomaterialsproject:mainmaterialsproject/atomate2:mainfrom leslie-zheng:atomate2_jz_pheasyleslie-zheng/atomate2:atomate2_jz_pheasyCopy head branch name to clipboard

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Commits on Sep 9, 2024

• Add pheasy branch for phonon calculation using LASSO

  leslie-zheng

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  0775785

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• pheasy_phonons

  leslie-zheng

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  7891554

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Commits on Sep 10, 2024

• add_pheasy_to_vasp_folder

  leslie-zheng

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  d643fc1

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• Add_pheasy_to_vasp_file

  leslie-zheng

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  93219ce

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Commits on Sep 16, 2024

• Merge branch 'main' into atomate2_jz_pheasy

  JaGeo

  authored
  f4b59c6

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Commits on Sep 20, 2024

• Merge branch 'main' into atomate2_jz_pheasy

  JaGeo

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  e514969

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Commits on Sep 23, 2024

• Modified some parts based on Janine's comments.

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  leslie-zheng

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  11d546b

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• Merge branch 'atomate2_jz_pheasy' of https://github.com/leslie-zheng/atomate2 into atomate2_jz_pheasy

  leslie-zheng

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  13acf5a

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• directly import the class methods from phonons

  leslie-zheng

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  57ab59f

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• clean up the code

  leslie-zheng

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  647fe49

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• remove some files.

  leslie-zheng

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  94a1acc

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• minor change

  leslie-zheng

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  b92e34e

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• allow the users to define the number of displacements for random-displacement method.

  leslie-zheng

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  05650d0

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• format_adjustment

  leslie-zheng

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  0bf1bf8

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• format_adjustment

  leslie-zheng

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  e9cd8a6

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Commits on Sep 24, 2024

• small update

  leslie-zheng

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  2bacc86

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• clean up the code and add more comments

  leslie-zheng

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  4535497

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• minor update

  leslie-zheng

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  eab1fe6

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• allow the users to control the symmetry precision

  leslie-zheng

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  36aa5b7

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• Lower the symmetry precision to allow pheasy to find a correct space group for crystals.

  leslie-zheng

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  c69df93

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• Minor update

  leslie-zheng

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  92ea25a

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• minor adjustment

  leslie-zheng

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  5d6f122

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• minor update for flow/pheasy.py

  leslie-zheng

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  e17a316

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Commits on Sep 25, 2024

• resuse some jobs from phonons

  leslie-zheng

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  f46c2fd

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• clean up the job(generate_phonon_displacements)

  leslie-zheng

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  34a197e

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• finished cleaning up the pheasy jobs module

  leslie-zheng

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  be89bce

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• finished cleaning up the shemas/pheasy

  leslie-zheng

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  1316b1d

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Commits on Sep 28, 2024

• small adjustment to pass the lint

  leslie-zheng

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  833205a

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• raise a error if ALM is not installed.

  leslie-zheng

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  f741a8c

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• minor update

  leslie-zheng

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  30de21a

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• Merge branch 'main' into atomate2_jz_pheasy

  leslie-zheng

  authored
  69956d7

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Commits on Oct 1, 2024

• minor update to pass the lint check

  leslie-zheng

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  5e2660a

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Commits on Oct 14, 2024

• added support for MLFFs

  hrushikesh-s

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