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Commits on Nov 13, 2024

• Toolchain update: use new intel-OneAPI compiler as default (deepmodeling#5458)

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  QuantumMisaka

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  05de419

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• Feature: change the default value of printe from 100 to scf_nmax (deepmodeling#5462)

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  WHUweiqingzhou

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  22b85f9

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Commits on Nov 12, 2024

• Refactor:Replace the current fft with templates and polymorphism (deepmodeling#5410)

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  7c46674

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• Fix R-index mismatch in lr_util_hcontainer (deepmodeling#5456)

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  maki49

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  pre-commit-ci-lite[bot]

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  8d6e593

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• Code: divide charge_mixing.cpp into some files (deepmodeling#5427)

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  WHUweiqingzhou

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  2f15c55

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• Add function to support reading cereal binary format HexxR files. (deepmodeling#5453)

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  ErjieWu

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  42492ee

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• update toolchain LibComm sha256 (deepmodeling#5454)

  PeizeLin

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  67e6cbb

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• fixing the sigma value in example input files and adding comments to the ecutwfc keyword (deepmodeling#5451)

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  BariumOxide13716

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  4835dd0

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Commits on Nov 11, 2024

• Refactor: runner() of esolver_ks (deepmodeling#5445)

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  YuLiu98

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  c03c879

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Commits on Nov 10, 2024

• fix dsygvx (deepmodeling#5443)

  maki49

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  32ba8d4

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Commits on Nov 8, 2024

• Fix blas_connector.cpp warnings and math_kernel_op.cu warnings (deepmodeling#5444)

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  Critsium-xy

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• fix the conficit between mixing_restart and scf_os_stop (deepmodeling#5440)

  WHUweiqingzhou

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  b63aad4

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• Fix: potential segmentation fault in DFTU force&stress (deepmodeling#5439)

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  dyzheng

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  pre-commit-ci-lite[bot]

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Commits on Nov 7, 2024

• Feature：Now sDFT support GPU (deepmodeling#5423)

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  Qianruipku

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  7da86cd

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• Integration test: Rename folders for consistency with get_pchg and get_wf (deepmodeling#5431)

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  AsTonyshment

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  83efe85

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• Feature: add interface Gint::psir_func (deepmodeling#5380)

  PeizeLin

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  3da2868

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• Remove git submodule LibRI and LibComm (deepmodeling#5428)

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  PeizeLin

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  01beb19

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• Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator (deepmodeling#5381)

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  502fdec

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• Refactor: refactor iter_finish and iter_init (deepmodeling#5426)

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  YuLiu98

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  d81cb46

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• Feature: enable ABACUS can finish SCF if charge density oscillation is found (deepmodeling#5421)

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  WHUweiqingzhou

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Commits on Nov 6, 2024

• Refactor: modify EXX realx/md calculation framework (deepmodeling#5403)

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  4 peopleauthored
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• Fix: update the example of vdwd3 acoording to the latest impl. (deepmodeling#5418)

  kirk0830

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  d533ad5

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• Refactor: remove useless functions in esolver (deepmodeling#5416)

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  YuLiu98

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• wrap exx-routine in iter_finish (deepmodeling#5413)

  maki49

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  27075c1

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• Fix: not build useless library without ENABLE_LCAO (deepmodeling#5412)

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  dyzheng

  and

  dyzheng

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  efd8594

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Commits on Nov 5, 2024

• Feature: build-in DFTD3 parameters (deepmodeling#5378)

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  kirk0830

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  pre-commit-ci-lite[bot]

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• Feature: Optimized memory management on DSP (deepmodeling#5361)

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  Critsium-xy

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  mohanchen

  authored
  ddf990f

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• Fix: disable the XC in LibXC in which nonlocal dispersion correction is required (deepmodeling#5391)

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  kirk0830

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  535c7f9

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Commits on Nov 4, 2024

• LRCG (deepmodeling#5399)

  maki49

  authored
  e5768ec

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• Docs: Add Chinese wiki page link to README (deepmodeling#5382)

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  Cstandardlib

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• Feature: Add CG algorithm to pyabacus.hsolver (deepmodeling#5398)

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  a1henu

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  5f9a1c6

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• Fix cal_edm_tddft (deepmodeling#5396)

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  ESROAMER

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  628bdc6

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• update version v3.8.2 (deepmodeling#5400)

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  dyzheng

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  dyzheng

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  9847e76

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Commits on Nov 2, 2024

• disable four rarely used functionals which involves the laplacian of rho (deepmodeling#5392)

  kirk0830

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  e27ac49

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• Feature: change the default value of ecutwfc based on basis_type (deepmodeling#5390)

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  WHUweiqingzhou

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  18df359

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