Commits · master · Yavar T. Azar / ase · GitLab

Dec 20, 2021
- Merge branch 'fix_harmonic' into 'master' · 4b999a8b
  Ask Hjorth Larsen authored Dec 20, 2021
  4b999a8b
Dec 18, 2021
- Merge branch 'fix-json-encoder-with-empty-constraints' into 'master' · f6df7aff
  Ask Hjorth Larsen authored Dec 18, 2021
  f6df7aff
- Merge branch 'add-basecalculator-name' into 'master' · 1c2355b5
  Ask Hjorth Larsen authored Dec 18, 2021
  1c2355b5
Dec 17, 2021
- adding a test, cleaning other tests in jsonio_atoms · 1de83c56
  Peter KOVAL authored Dec 18, 2021
  
  1de83c56
- Merge branch 'master-simune' of gitlab.com:simune-public/ase into... · 6370f01b
  Peter KOVAL authored Dec 17, 2021
  6370f01b
- DOC · 42160771
  jonas.amsler authored Dec 17, 2021
  
  42160771
- apply _get_name() to Gromacs calculator · 755a60b3
  jonas.amsler authored Dec 17, 2021
  
  755a60b3
- apply _get_name() to Plumed calculator · 19fecdae
  jonas.amsler authored Dec 17, 2021
  
  19fecdae
- apply _get_name() to calculators in qmmm.py · 765af11c
  jonas.amsler authored Dec 17, 2021
  
  765af11c
- rename variable · 4a86499b
  jonas.amsler authored Dec 17, 2021
  
  4a86499b
- clean code · 35077b0d
  jonas.amsler authored Dec 17, 2021
  
  35077b0d
- fix · 0deddb91
  jonas.amsler authored Dec 17, 2021
  
  0deddb91
- move @name.setter to Calculator class · 93c6303e
  jonas.amsler authored Dec 17, 2021
  
  93c6303e
- DEV: add BaseCalculator.name · 5fe3ad3e
  jonas.amsler authored Dec 17, 2021
  
  5fe3ad3e
Dec 16, 2021
- the fix · fb759a38
  Peter KOVAL authored Dec 16, 2021
  
  fb759a38
Dec 02, 2021
- Merge branch 'nospins-castepcalc' into 'master' · 1c8d5dcd
  Ask Hjorth Larsen authored Dec 02, 2021
  1c8d5dcd
- BUG: Made CASTEP calculator more tolerant to some .castep files · 26169611
  Simone Sturniolo authored Dec 02, 2021 and Ask Hjorth Larsen committed Dec 02, 2021
  
  26169611
- ENH: enable caching of results by assignin calc.atoms · bb42de7f
  jonas.amsler authored Dec 02, 2021
  
  bb42de7f
Dec 01, 2021
- Merge branch 'bugfix-3.22.1' into 'master' · 0fea2a49
  Ask Hjorth Larsen authored Dec 01, 2021
  0fea2a49
- release note · 24be90e1
  Ask Hjorth Larsen authored Dec 01, 2021
  
  24be90e1
- Merge branch 'master' into bugfix-3.22.1 · a089db38
  Ask Hjorth Larsen authored Dec 01, 2021
  
  a089db38
- bump version number · e57cf1a0
  Ask Hjorth Larsen authored Dec 01, 2021
  
  e57cf1a0
- ASE version 3.22.1 · 0b6c9b37
  Ask Hjorth Larsen authored Dec 01, 2021
  
  View commits for tag 3.22.1 3.22.1
  0b6c9b37
- Some more detail on compatibility fix · deda562d
  Morten Gjerding authored Nov 18, 2021 and Ask Hjorth Larsen committed Dec 01, 2021
  
  deda562d
- Compatiblity fix for matplotlib 3.5.0 · a8114bd8
  Morten Gjerding authored Nov 18, 2021 and Ask Hjorth Larsen committed Dec 01, 2021
  
  a8114bd8
- FIX: consider constraints accurately in the rotated reference system · 8e6446fe
  jonas.amsler authored Dec 01, 2021
  
  8e6446fe
- FIX: consider constraints accurately in the rotated reference system · 4eb0d9df
  jonas.amsler authored Dec 01, 2021
  
  4eb0d9df
Nov 30, 2021
- Merge branch 'voxel_size' into 'master' · f8bace35
  Ask Hjorth Larsen authored Nov 30, 2021
  f8bace35
- Merge branch '976-vib-slab' into 'master' · a76170e8
  Ask Hjorth Larsen authored Nov 30, 2021
  a76170e8
- Merge branch 'bravais-lattice-checker-any-dimension' into 'master' · dedc195f
  Ask Hjorth Larsen authored Nov 30, 2021
  dedc195f
- TST: Vibration slab test should check for movement in ANY direction · 5e733253
  Adam Jackson authored Nov 30, 2021
  5e733253
Nov 27, 2021
- Merge branch 'tgmaxson-master-patch-83844' into 'master' · 24e2a2a2
  Ask Hjorth Larsen authored Nov 27, 2021
  24e2a2a2
- Make "nupdown" a float, since it can be a float in vasp. · 637068f7
  Tristan Maxson authored Nov 27, 2021
  
  637068f7
Nov 26, 2021
- Merge branch 'fix-ase-info-module-path-missing' into 'master' · 2fdd3973
  Ask Hjorth Larsen authored Nov 26, 2021
  2fdd3973
- appease mypy · 3b0ad3d3
  Ask Hjorth Larsen authored Nov 26, 2021
  
  3b0ad3d3
- include error info in listing · ff1e36aa
  Ask Hjorth Larsen authored Nov 26, 2021
  
  ff1e36aa
Nov 24, 2021
- MAINT: feedback after review · 9b3e23f3
  Daniel Bremer authored Nov 24, 2021
  
  9b3e23f3
- ENH: tests for cube reading · 03524aee
  Daniel Bremer authored Nov 24, 2021
  
  03524aee
- MAINT: refactor voxel_size/voxel to spacing · e7a9698d
  Daniel Bremer authored Nov 24, 2021
  
  e7a9698d
Nov 23, 2021
- ENH: return voxel size on reading cube files · 1f55ab74
  Daniel Bremer authored Nov 23, 2021
  
  1f55ab74