Commits · master · hongriTianqi / ase-abacus

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Apr 24, 2023
- update unit for md energy · fd568d73
  jiyuang authored Apr 24, 2023
  
  fd568d73
Apr 23, 2023
- fix bug in dipole settings · 440c0f35
  jiyuang authored Apr 23, 2023
  
  440c0f35
- set dipole for atoms · 6c818fa0
  jiyuang authored Apr 23, 2023
  
  6c818fa0
- add dipole parsing in abacus io · 4016faff
  jiyuang authored Apr 23, 2023
  
  4016faff
Apr 22, 2023
- add dipole support in abacus calc · 764f4af0
  jiyuyang authored Apr 22, 2023
  
  764f4af0
Feb 15, 2023
- Update README.rst · ad1f6a8a
  jiyuyang authored Feb 15, 2023
  
  ad1f6a8a
Jan 27, 2023
- Bug: fix running_*log parse error · 33800e31
  jiyuyang authored Jan 27, 2023
  
  33800e31
Jan 11, 2023
- Merge branch 'master' of https://gitlab.com/1041176461/ase-abacus · 023442cb
  jiyuyang authored Jan 11, 2023
  
  023442cb
- Feature: support `md_restart=1` · 02adbb4f
  jiyuyang authored Jan 11, 2023
  
  02adbb4f
Jan 06, 2023
- Bug: set magmom to 0 for each element · b2939061
  jiyuyang authored Jan 06, 2023
  
  b2939061
Dec 31, 2022
- Bug: fix FixCartesian setting · 22f52379
  jiyuyang authored Dec 31, 2022
  
  22f52379
Dec 26, 2022
- Bug: fix constraint settings · e43ddd0f
  jiyuyang authored Dec 26, 2022
  
  e43ddd0f
Dec 25, 2022
- Update README · f5b2194a
  jiyuyang authored Dec 25, 2022
  
  f5b2194a
- Update README · 9a30437b
  jiyuyang authored Dec 25, 2022
  
  9a30437b
- Merge branch 'master' of https://gitlab.com/1041176461/ase-abacus · e6f7c7f9
  jiyuyang authored Dec 25, 2022
  
  e6f7c7f9
- Feature: support output from new relax method · da5af49d
  jiyuyang authored Dec 25, 2022
  
  da5af49d
- Merge branch 'bugfix' into 'master' · 6d1e5700
  jiyuyang authored Dec 25, 2022
  6d1e5700
Dec 23, 2022
- Bug: fix magmom setting for multipult element systems · b0bd2c3e
  hongriTianqi authored Dec 23, 2022
  
  b0bd2c3e
Dec 19, 2022
- fix constraint bug · fbc7de32
  jiyuyang authored Dec 19, 2022
  
  fbc7de32
Dec 14, 2022
- Merge remote-tracking branch 'upstream/master' · 3a2a3bb9
  jiyuang authored Dec 14, 2022
  
  3a2a3bb9
- update README · 52341796
  jiyuang authored Dec 14, 2022
  
  52341796
- update README · 188aa966
  jiyuang authored Dec 14, 2022
  
  188aa966
- modify README · 8eeae162
  jiyuang authored Dec 14, 2022
  
  8eeae162
- update magmom settings · e51a3d86
  jiyuang authored Dec 14, 2022
  
  e51a3d86
- modify magmoms settings · e75dde28
  jiyuang authored Dec 14, 2022
  
  e75dde28
- format · d02c7eae
  jiyuang authored Dec 14, 2022
  
  d02c7eae
Dec 13, 2022
- Merge branch 'aims_io_read_failed_output' into 'master' · 242a720c
  Ask Hjorth Larsen authored Dec 13, 2022
  242a720c
- Merge branch 'socket_aims_add_update_argv' into 'master' · e4252bee
  Ask Hjorth Larsen authored Dec 13, 2022
  e4252bee
Dec 12, 2022
- Add second blank line after AimsProfile Class · 8c8d1a24
  Thomas Purcell authored Dec 12, 2022
  
  8c8d1a24
- Add socketio_argv_unix and socketio_argv_inet to AimsProfile · 32802daa
  Thomas Purcell authored Dec 12, 2022
  32802daa
- Make changes requested by Ask · 9e13c0c0
  Thomas Purcell authored Dec 12, 2022
  9e13c0c0
Dec 09, 2022
- Merge branch 'gulp-library' into 'master' · 14156098
  Ask Hjorth Larsen authored Dec 09, 2022
  14156098
- Gulp library in input file · bae6ce62
  Zeyuan Tang authored Dec 09, 2022 and Ask Hjorth Larsen committed Dec 09, 2022
  
  bae6ce62
Dec 06, 2022
- Merge branch 'pass_environment_for_mpi' into 'master' · 223852d1
  Ask Hjorth Larsen authored Dec 06, 2022
  223852d1
- Pass os.environ to terminal calls to prevent MPI failures · a5732c9e
  Anubhab Haldar authored Dec 06, 2022
  
  a5732c9e
- Fix test · f0f0d8ab
  Thomas Purcell authored Dec 06, 2022
  f0f0d8ab
- Fix pylint error · cbbf5fdd
  Thomas Purcell authored Dec 06, 2022
  
  cbbf5fdd
- Add preamble failure output file · 3db7cbd4
  Thomas Purcell authored Dec 06, 2022
  
  3db7cbd4
- Test aims preamble failure conditions · 4cf58d83
  Thomas Purcell authored Dec 06, 2022
  4cf58d83
- Add ValueError if aims failed in preamble · de948234
  Thomas Purcell authored Dec 06, 2022
  de948234