Commits

Branch selector

 develop

User selector

hongriTianqi

Datepicker

All time

Commit History

Commits on Jul 21, 2024

• Feature: support k-parallelism diagonalization in lcao basis (deepmodeling#4650)

  Show description for 2b75f73
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  2b75f73

  Copy full SHA for 2b75f73

Commits on Jul 12, 2024

• Refactor: adjust cif file output (deepmodeling#4584)

  Show description for f8b0b05
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  f8b0b05

  Copy full SHA for f8b0b05

Commits on Jul 8, 2024

• Fix: do not append Hk and Sk at the first step (deepmodeling#4599)

  Show description for 2f8c540
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  2f8c540

  Copy full SHA for 2f8c540

• Feature: output mag in polar coordinates (deepmodeling#4600)

  hongriTianqi

  authored
  c5a0b9a

  Copy full SHA for c5a0b9a

• Refactor: add some info in nscf calculation (deepmodeling#4598)

  hongriTianqi

  authored
  13f9b38

  Copy full SHA for 13f9b38

Commits on Jul 5, 2024

• Fix: get_S failed when smearing_method is gauss (deepmodeling#4571)

  Show description for 5846652
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  5846652

  Copy full SHA for 5846652

Commits on Jul 3, 2024

• Feature: out_pot in nscf calculation (deepmodeling#4517)

  Show description for 3905226
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  3905226

  Copy full SHA for 3905226

Commits on Jun 29, 2024

• fix: no STRU_ION_1 file output (deepmodeling#4506)

  Show description for f4a5ca2
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  f4a5ca2

  Copy full SHA for f4a5ca2

Commits on Jun 24, 2024

• Fix: bug in mulliken output (deepmodeling#4463)

  Show description for e733396
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  e733396

  Copy full SHA for e733396

Commits on Jun 22, 2024

• Refactor: remove GlobalV in some parallel classes (deepmodeling#4445)

  Show description for bdb2178
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  bdb2178

  Copy full SHA for bdb2178

Commits on Jun 19, 2024

• Docs: add docs for --version and --check-input (deepmodeling#4428)

  Show description for 7ff0b75
  hongriTianqi

  authored
  7ff0b75

  Copy full SHA for 7ff0b75

• Feature: support nupdown = 0.0 calculation (deepmodeling#4425)

  Show description for d0fb8d3
  hongriTianqi

  authored
  d0fb8d3

  Copy full SHA for d0fb8d3

Commits on Jun 18, 2024

• Feature: add commandline option --check-input to check input only (deepmodeling#4424)

  hongriTianqi

  authored
  886ce1f

  Copy full SHA for 886ce1f

Commits on Jun 17, 2024

• Refactor: Mulliken output codes with more flexible io interfaces (deepmodeling#4359)

  Show description for bc62cd2
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  bc62cd2

  Copy full SHA for bc62cd2

Commits on Jun 15, 2024

• Refactor: remove unused class Output_Interface (deepmodeling#4394)

  Show description for 834ebc0
  

  hongriTianqi

  and

  pre-commit-ci-lite[bot]

  authored
  834ebc0

  Copy full SHA for 834ebc0

Commits on May 21, 2024

• refactor: remove template on relax_driver (deepmodeling#4172)

  hongriTianqi

  authored
  142adc2

  Copy full SHA for 142adc2

Commits on May 11, 2024

• Docs: delay release of deltaspin due to bugs (deepmodeling#4146)

  hongriTianqi

  authored
  4066253

  Copy full SHA for 4066253

Commits on Apr 24, 2024

• Test: case test for noncolin force (deepmodeling#4048)

  hongriTianqi

  authored
  bec5e64

  Copy full SHA for bec5e64

Commits on Apr 22, 2024

• Feature: output mag force in spin constraint calculation (deepmodeling#4037)

  Show description for fbb6f2c
  hongriTianqi

  authored
  fbb6f2c

  Copy full SHA for fbb6f2c

Commits on Apr 15, 2024

• Feature: output times for lambda inner loop (deepmodeling#3982)

  hongriTianqi

  authored
  9e6f12f

  Copy full SHA for 9e6f12f

Commits on Apr 11, 2024

• Feature: add force and stress output for noncollinear calculation with soc (deepmodeling#3933)

  Show description for aacf171
  

  hongriTianqi

  and

  mohanchen

  authored
  aacf171

  Copy full SHA for aacf171

Commits on Mar 28, 2024

• Fix: change the unit of decay gradient (deepmodeling#3826)

  hongriTianqi

  authored
  21a0a5d

  Copy full SHA for 21a0a5d

Commits on Mar 25, 2024

• Fix: warn not to set nupdown in deltaspin calcualtion (deepmodeling#3765)

  Show description for 91ed1df
  hongriTianqi

  authored
  91ed1df

  Copy full SHA for 91ed1df

• Doc: add a warning in pull request template (deepmodeling#3768)

  hongriTianqi

  authored
  b0130ec

  Copy full SHA for b0130ec

Commits on Feb 26, 2024

• Fix: error in reading sc.json file (deepmodeling#3638)

  Show description for c1fb694
  hongriTianqi

  authored
  c1fb694

  Copy full SHA for c1fb694

Commits on Jan 22, 2024

• Fix: omit small magnetic moments to avoid numerical instability (deepmodeling#3530)

  Show description for 600e1a7
  hongriTianqi

  authored
  600e1a7

  Copy full SHA for 600e1a7

Commits on Jan 17, 2024

• Fix: fix bug in mulliken charge calculation (deepmodeling#3503)

  Show description for caac969
  hongriTianqi

  authored
  caac969

  Copy full SHA for caac969

Commits on Jan 15, 2024

• update version to 3.5.1 (deepmodeling#3489)

  Show description for 8c9ea51
  hongriTianqi

  authored
  8c9ea51

  Copy full SHA for 8c9ea51

Commits on Dec 26, 2023

• Fix: non-hermitian problem of h lambda (deepmodeling#3381)

  Show description for f44ade3
  hongriTianqi

  authored
  f44ade3

  Copy full SHA for f44ade3

Commits on Dec 14, 2023

• Fix: fix default setting of constrain (deepmodeling#3326)

  hongriTianqi

  authored
  951811b

  Copy full SHA for 951811b

Commits on Dec 12, 2023

• Fix: output lambda after lambda_loop (deepmodeling#3317)

  hongriTianqi

  authored
  f73db16

  Copy full SHA for f73db16

Commits on Dec 8, 2023

• Fix: cal_ux before init_scf to make first step mag rho consistent (deepmodeling#3308)

  Show description for f5be588
  hongriTianqi

  authored
  f5be588

  Copy full SHA for f5be588

Commits on Dec 1, 2023

• Refactor: add sc_scf_nmin to control min scf steps before spin constraining (deepmodeling#3270)

  Show description for c99465e
  hongriTianqi

  authored
  c99465e

  Copy full SHA for c99465e

Commits on Nov 23, 2023

• Feature: implement deltaspin for collinear case (deepmodeling#3220)

  Show description for f6db91c
  

  hongriTianqi

  and

  dyzheng

  authored
  f6db91c

  Copy full SHA for f6db91c

Commits on Nov 9, 2023

• fix dm output error (deepmodeling#3182)

  hongriTianqi

  authored
  5eeb972

  Copy full SHA for 5eeb972

Pagination

Previous

Next