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Commits on May 5, 2025

• Updating the integraete tests, reorganize 02_NAO_Gamma and 03_NAO_multik directories (#6188)

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  mohanchen

  and

  dzzz2001

  authored
  c44fc6b

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Commits on May 4, 2025

• add ccache support to cuda compiler (#6187)

  dzzz2001

  authored
  dd6003e

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• Tear down the integration tests into more than 10 subdirectories (#6186)

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  mohanchen

  authored
  dfee167

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Commits on May 3, 2025

• [Test] Now integrated test will run after other tests (#6183)

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  Critsium-xy

  authored
  e2d4606

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• Update HSE examples, reduce the testing time, modify some outputs for HSE and LR calculations, reformat the output atomic positions, change 'jd' files in integreate tests to 'README' files (#6182)

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  mohanchen

  authored
  a4ef7e8

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Commits on May 2, 2025

• Feature: multi-k case support for out_dm=1 (#6181)

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  ErjieWu

  authored
  d266914

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• Update integrate tests to reduce running time, change improper output style and files (#6179)

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  mohanchen

  authored
  eee7c2b

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Commits on Apr 30, 2025

• [Refactor] Separate blas_connector.cpp into three files (#6178)

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  Critsium-xy

  authored
  7a0cbe9

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Commits on Apr 29, 2025

• Test: Add unit tests and integrate tests for new features of DeePKS. (#6140)

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  ErjieWu

  authored
  0dc5e8b

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Commits on Apr 28, 2025

• Fix: Enhance the computational stability of ELF. (#6166)

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  sunliang98

  and

  mohanchen

  authored
  80ab641

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• Fix: Enhance the computational stability of ELF. (#6166)

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  sunliang98

  and

  mohanchen

  authored
  2a45c6a

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• Bug fixes for Intel oneapi 2025 for issue #5518 (#6173)

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  kluonj

  authored
  e1d44f6

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• Update version.h (#6172)

  Cstandardlib

  authored
  4316401

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Commits on Apr 25, 2025

• Fix : fix the segment fault of md/relax of deepks by changing location of ld.init_DMR to before_scf (#6170)

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  xuan112358

  and

  mohanchen

  authored
  15835bd

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• Feature: LDOS mode for pw (#6167)

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  YuLiu98

  and

  mohanchen

  authored
  6664393

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• Keep refactoring the integrate tests (#6165)

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  mohanchen

  authored
  4227a87

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• Update namespace ModuleGint (#6169)

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  linpeize

  and

  PeizeLin

  authored
  e1b93c1

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Commits on Apr 24, 2025

• Fix: add MPI_Finalize in QUIT function (#6160)

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  Critsium-xy

  authored
  8fc7c42

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• Delete some useless integrate tests (#6164)

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  mohanchen

  authored
  415b12e

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• Add Gtest for GPU pw_basis and pw_basis_k (#6087)

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  3 peopleauthored
  fd6fff7

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Commits on Apr 23, 2025

• Fix periodic boundary condition search by making search_pbc always true (#6163)

  AsTonyshment

  authored
  5f97360

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• Refactor the rt-TDDFT integrate tests (#6157)

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  mohanchen

  authored
  549a85a

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Commits on Apr 22, 2025

• Use phialpha in calculate_HR in DeePKS to avoid duplicate calculations. (#6159)

  ErjieWu

  authored
  fcadc37

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Commits on Apr 20, 2025

• Fix a DeePKS bug. (#6155)

  ErjieWu

  authored
  8c397d9

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Commits on Apr 19, 2025

• Update get_wf codes and output formats (#6154)

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  mohanchen

  authored
  a5dea9d

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Commits on Apr 18, 2025

• Feature: add out_mat_ds to print <phi|dphi> matrix (#6149)

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  dyzheng

  and

  dyzheng

  authored
  8a08196

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Commits on Apr 17, 2025

• delete some useless integrate tests (in my opinions, we are wasting time to test these tests) to accelerate CICD efficiency (#6152)

  mohanchen

  authored
  b7547a6

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Commits on Apr 14, 2025

• Refactor: reduce the read-in loop in sts_line (#6148)

  YuLiu98

  authored
  42e098c

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Commits on Apr 13, 2025

• Update DOS codes and related changes with respect to 'magnetzation' variable and default results of 204_NO_KP_NC example, reconstruct esolver by adding a new file pw_setup.cpp in esolver (#6145)

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  mohanchen

  authored
  3170cbe

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• Update version.h (#6143)

  ErjieWu

  authored
  74cbb38

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Commits on Apr 12, 2025

• Fix: update weight in ldos (#6144)

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  YuLiu98

  authored
  d450c6e

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• Fix: Avoid hexadecimal output during relax process of HSE (#6146)

  xuan112358

  authored
  92c2813

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Commits on Apr 10, 2025

• Fix: Enhance the computational stability of tau_vw. (#6136)

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  sunliang98

  authored
  2694873

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• Feature: add postprocess for stm plot (#6137)

  YuLiu98

  authored
  1026fa4

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• Refactor: Move `cal_tau` to esolver_ks.cpp. (#6135)

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  sunliang98

  authored
  00dcc80

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