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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

+1,834

Commits

Commits on Sep 9, 2024

• Add pheasy branch for phonon calculation using LASSO

  leslie-zheng

  committed
  0775785

• pheasy_phonons

  leslie-zheng

  committed
  7891554

Commits on Sep 10, 2024

• add_pheasy_to_vasp_folder

  leslie-zheng

  committed
  d643fc1

• Add_pheasy_to_vasp_file

  leslie-zheng

  committed
  93219ce

Commits on Sep 16, 2024

• Merge branch 'main' into atomate2_jz_pheasy

  JaGeo

  authored
  f4b59c6

Commits on Sep 20, 2024

• Merge branch 'main' into atomate2_jz_pheasy

  JaGeo

  authored
  e514969

Commits on Sep 23, 2024

• Modified some parts based on Janine's comments.

  Show description for 11d546b
  leslie-zheng

  committed
  11d546b

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

  leslie-zheng

  committed
  13acf5a

• directly import the class methods from phonons

  leslie-zheng

  committed
  57ab59f

• clean up the code

  leslie-zheng

  committed
  647fe49

• remove some files.

  leslie-zheng

  committed
  94a1acc

• minor change

  leslie-zheng

  committed
  b92e34e

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

  leslie-zheng

  committed
  05650d0

• format_adjustment

  leslie-zheng

  committed
  0bf1bf8

• format_adjustment

  leslie-zheng

  committed
  e9cd8a6

Commits on Sep 24, 2024

• small update

  leslie-zheng

  committed
  2bacc86

• clean up the code and add more comments

  leslie-zheng

  committed
  4535497

• minor update

  leslie-zheng

  committed
  eab1fe6

• allow the users to control the symmetry precision

  leslie-zheng

  committed
  36aa5b7

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

  leslie-zheng

  committed
  c69df93

• Minor update

  leslie-zheng

  committed
  92ea25a

• minor adjustment

  leslie-zheng

  committed
  5d6f122

• minor update for flow/pheasy.py

  leslie-zheng

  committed
  e17a316

Commits on Sep 25, 2024

• resuse some jobs from phonons

  leslie-zheng

  committed
  f46c2fd

• clean up the job(generate_phonon_displacements)

  leslie-zheng

  committed
  34a197e

• finished cleaning up the pheasy jobs module

  leslie-zheng

  committed
  be89bce

• finished cleaning up the shemas/pheasy

  leslie-zheng

  committed
  1316b1d

Commits on Sep 28, 2024

• small adjustment to pass the lint

  leslie-zheng

  committed
  833205a

• raise a error if ALM is not installed.

  leslie-zheng

  committed
  f741a8c

• minor update

  leslie-zheng

  committed
  30de21a

• Merge branch 'main' into atomate2_jz_pheasy

  leslie-zheng

  authored
  69956d7

Commits on Oct 1, 2024

• minor update to pass the lint check

  leslie-zheng

  committed
  5e2660a

Commits on Oct 14, 2024

• added support for MLFFs

  hrushikesh-s

  committed
  cabc93a