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Commits on Sep 23, 2024

• Update preprocess.py

  Lonya0

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Commits on May 22, 2024

• Update preprocess.py for magmon from abacus

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  Lonya0

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  66a12d2

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Commits on Dec 29, 2023

• Merge pull request #53 from PhysAIzhijiang/main

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  mzjb

  authored
  090e0d5

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• Update dense_calc.py

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  yxpw

  authored
  23a5fce

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Commits on Dec 28, 2023

• fix: format change of ABACUS v3.4

  aaaashanghai

  committed
  69119dc

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Commits on Aug 3, 2023

• multiprocessing support in dense_calc.py

  bsplu

  committed
  a14c150

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• fix: defined ill_threshold

  bsplu

  committed
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Commits on Jul 24, 2023

• add: ill_project to python solver

  bsplu

  committed
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Commits on Jul 11, 2023

• Bump version: 0.2.1 → 0.2.2

  mzjb

  committed
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Commits on Jun 30, 2023

• Fix a bug

  mzjb

  committed
  399ddca

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Commits on Jun 19, 2023

• Fix a bug

  mzjb

  committed
  b1cf700

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Commits on Jun 16, 2023

• Fix a bug

  mzjb

  committed
  376299e

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Commits on Jun 14, 2023

• Bump version: 0.2.0 → 0.2.1

  mzjb

  committed
  cbd5b32

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• Fix a bug

  mzjb

  committed
  55f23ec

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Commits on Jun 6, 2023

• fix: multiprocessing in generating crystal graphs (#46)

  bsplu

  authored
  6f4c144

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Commits on Jun 5, 2023

• fix bugs in dense_calc.py (#45)

  Ting-Bao

  authored
  3b118a9

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Commits on May 25, 2023

• Control diagonalization algorithms through the "eigen_solver" parameter (including the option to use a Python diagonalization script)

  mzjb

  committed
  d21a1a2

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• python interpreter support (#28)

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  bsplu

  authored
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Commits on Apr 27, 2023

• Add feature to project out ill-conditioned basis functions for enhanced numerical stability in calculating eigenenergies

  mzjb

  committed
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Commits on Mar 12, 2023

• Compatible with ABACUS >= 3.0

  mzjb

  committed
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Commits on Mar 8, 2023

• Compatible with ABACUS 3.0

  mzjb

  committed
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Commits on Feb 3, 2023

• Parse magnetic moment from OpenMX output

  mzjb

  committed
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Commits on Jan 27, 2023

• Using Pardiso to accelerate the sparse eigen solver

  mzjb

  committed
  80c4a98

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Commits on Dec 3, 2022

• Support interface of ABACUS for spin-polarized (including spin-orbit coupling) calculations

  mzjb

  committed
  88b1299

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Commits on Nov 21, 2022

• Fix a bug about abacus suffix

  mzjb

  committed
  d689fa6

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• Fix a bug about abacus suffix

  mzjb

  committed
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Commits on Sep 20, 2022

• Update abacus_get_data.py & preprocess.py to fix bugs and to support cartesian coordinates in log file (#16)

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  ZhouXY-PKU

  authored
  dd44e70

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Commits on Sep 19, 2022

• Update abacus_get_data.py and preproces.py to set name of output sub-directories (#15)

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  ZhouXY-PKU

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Commits on Sep 9, 2022

• Compatible with PyTorch 1.9 + PyG 1.7 and PyTorch 1.12 + PyG 2.1

  mzjb

  committed
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• transfer to pyg2.0+ (#13)

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  Fadelis98

  authored
  3543cea

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Commits on Aug 19, 2022

• Update the README and the documentation

  mzjb

  committed
  8daa0e9

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• Supports Preprocess Interface of SIESTA

  

  aaaashanghai

  authored and

  mzjb

  committed
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Commits on Aug 11, 2022

• Support only_get_graph for Train

  mzjb

  committed
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• Support trainable_gaussians and type_affine for Train; Save error message while Preprocessing

  mzjb

  committed
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Commits on Aug 10, 2022

• Support multiprocessing for Preprocess

  mzjb

  committed
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