Commits · master · Letif Mones / ase · GitLab

Jan 15, 2023
- speed improvement · 141e32f7
  Letif Mones authored Jan 15, 2023
  
  141e32f7
Jan 13, 2023
- Temp in kelvin in mtdtemp · cb6878fa
  Letif Mones authored Jan 13, 2023
  
  cb6878fa
- comment info of remove_com_trans_rot · cb898459
  Letif Mones authored Jan 13, 2023
  
  cb898459
- temperature to K · f301fbfe
  Letif Mones authored Jan 13, 2023
  
  f301fbfe
Jan 12, 2023
- langevin_precon.py added · 505ac15b
  Letif Mones authored Jan 12, 2023
  
  505ac15b
Jan 10, 2023
- CV + PMF added · 2c9cd2fe
  Letif Mones authored Jan 10, 2023
  
  2c9cd2fe
Dec 15, 2022
- Merge branch 'dftb' into 'master' · 809b82d6
  Ask Hjorth Larsen authored Dec 15, 2022
  809b82d6
- Fix the flaw where it appears · 00aecc48
  Michael Walter authored Dec 15, 2022
  
  00aecc48
- Strip newlines which make problems with numpy reading · 52083551
  Michael Walter authored Dec 15, 2022
  
  52083551
Dec 14, 2022
- Merge branch 'fix-pathlib-deprecation' into 'master' · 4a91fe09
  Ask Hjorth Larsen authored Dec 14, 2022
  4a91fe09
- refrain from using Path as context manager, since doing so is deprecated · f9f0b430
  Ask Hjorth Larsen authored Dec 14, 2022
  
  f9f0b430
- Merge branch 'add-gauge-invariant-metric-monkhorst-pack' into 'master' · 3572cd8a
  Ask Hjorth Larsen authored Dec 14, 2022
  3572cd8a
- Remove kptdensity as discussed. · d8b3d61f
  Mikael Kuisma authored Dec 14, 2022
  
  d8b3d61f
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 10, 2022
- flake8 · d4797d90
  Mikael Kuisma authored Dec 10, 2022
  
  d4797d90
- Make the internal function safer by not requiring cell uncompletion, but... · 13345f8a
  Mikael Kuisma authored Dec 10, 2022
  13345f8a
- Fix flake · 7b3082c4
  Mikael Kuisma authored Dec 10, 2022
  
  7b3082c4
- Add a test for min distance criteria monkhorst pack · acdab2ab
  Mikael Kuisma authored Dec 10, 2022
  
  acdab2ab
- Add comment regarding the internal function. · 4b8a592a
  Mikael Kuisma authored Dec 10, 2022
  
  4b8a592a
- Make maxperdim including boundary instead of excluding. · a290e7f0
  Mikael Kuisma authored Dec 10, 2022
  
  a290e7f0
- Restructuring for more general purpose method per comments · 4a5fe0c6
  Mikael Kuisma authored Dec 10, 2022
  
  4a5fe0c6
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
Dec 05, 2022
- flake8 · c8873d47
  Mikael Kuisma authored Dec 05, 2022
  
  c8873d47
- flake8 · 0f8cb911
  Mikael Kuisma authored Dec 05, 2022
  
  0f8cb911
- Do not apply even to non periodic directions. · 6625489b
  Mikael Kuisma authored Dec 05, 2022
  
  6625489b
- Merge branch 'lammpslib_energies' into 'master' · 58b7192f
  Ask Hjorth Larsen authored Dec 05, 2022
  58b7192f
- Add mindistance2monkhorstpack method, which utilizes actual physical... · bd3fde48
  Mikael Kuisma authored Dec 05, 2022
  bd3fde48
Nov 27, 2022
- Get rid of 'free_energies' in lammpslib.py, since that distinction is only... · b9ee19ac
  Noam Bernstein authored Nov 26, 2022
  b9ee19ac