Commits · master · Shinae Kim / ase · GitLab

Feb 01, 2023
- memory allocation on nwwriter.py · 0522b762
  sakim8048 authored Feb 01, 2023
  
  0522b762
- memory assignment for nwchem · fabcebd1
  sakim8048 authored Feb 01, 2023
  
  fabcebd1
Jan 25, 2023
- Merge branch 'aims_k-point_parse_fix' into 'master' · d4570ca3
  Ask Hjorth Larsen authored Jan 25, 2023
  d4570ca3
Jan 17, 2023
- Merge branch 'fix-matplotlib-bs-deprecation' into 'master' · a60844f1
  Ask Hjorth Larsen authored Jan 17, 2023
  a60844f1
Jan 16, 2023
- set window title in way that will not crash on matplotlib 3.6+ · 3d4fff32
  Ask Hjorth Larsen authored Jan 16, 2023
  
  3d4fff32
Jan 12, 2023
- Fix the bugs and stop black reformatting · 26667415
  Thomas Purcell authored Jan 12, 2023
  
  26667415
- fix bugs for non-parameteric · 11b26073
  Thomas Purcell authored Jan 12, 2023
  
  11b26073
- Merge branch 'fix-dbweb-madness' into 'master' · 7c7e17b8
  Ask Hjorth Larsen authored Jan 12, 2023
  7c7e17b8
- Correct K-point and eigenvalue parsing · 7171249c
  Thomas Purcell authored Jan 12, 2023
  7171249c
- Merge branch 'enh_singlepoint_homo_lumo' into 'master' · 2aae05c2
  Ask Hjorth Larsen authored Jan 12, 2023
  2aae05c2
- ENH: Speed up get_homo_lumo method · b50e796b
  Benjamin Heckscher Sjølin authored Jan 12, 2023
  b50e796b
Jan 11, 2023
- flakes · f8df397e
  Ask Hjorth Larsen authored Jan 11, 2023
  
  f8df397e
- make project name explicit, abandoning the pretense that it does not exist · fdb45886
  Ask Hjorth Larsen authored Jan 11, 2023
  
  fdb45886
- refrain from routing "/" when defining webapp such that other (horribly... · 02633416
  Ask Hjorth Larsen authored Jan 11, 2023
  02633416
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