Commits · 3.16.2 · Thomas Reichenbach / ase · GitLab

Jun 05, 2018
- ASE version 3.16.2 · c964cdaa
  Ask Hjorth Larsen authored Jun 05, 2018
  
  View commits for tag 3.16.2 3.16.2
  
  c964cdaa
Jun 02, 2018
- omit numbers column from XYZ files unless explicitly requested · 2604c70d
  James Kermode authored Jun 02, 2018 and Ask Hjorth Larsen committed Jun 02, 2018
  
  2604c70d
Jun 01, 2018
- Let Trajectory be a context manager · 962bbd27
  Jens Jørgen Mortensen authored Jun 01, 2018 and Ask Hjorth Larsen committed Jun 01, 2018
  
  962bbd27
- Add a test · 75980cd2
  Jens Jørgen Mortensen authored Jun 01, 2018 and Ask Hjorth Larsen committed Jun 01, 2018
  
  75980cd2
- Fix reading of pbs+numbers+... in append mode. Closes #249 · 88b27b3c
  Jens Jørgen Mortensen authored Jun 01, 2018 and Ask Hjorth Larsen committed Jun 01, 2018
  
  88b27b3c
May 31, 2018
- use builtin divmod, not np.divmod · d92196cd
  Ask Hjorth Larsen authored May 08, 2018
  
  d92196cd
- Do not in-place byteswap a read-only array · 1e3d69f3
  Graham Inggs authored May 29, 2018 and Ask Hjorth Larsen committed May 31, 2018
  1e3d69f3
May 29, 2018
- Fix broken ase.db.app test · a1666272
  Jens Jørgen Mortensen authored May 03, 2018 and Ask Hjorth Larsen committed May 29, 2018
  a1666272
Mar 21, 2018
- ASE version 3.16.0 · e240cec5
  Ask Hjorth Larsen authored Mar 21, 2018
  
  View commits for tag 3.16.0 3.16.0
  
  e240cec5
- fix typo · 31e096d1
  Ask Hjorth Larsen authored Mar 21, 2018
  
  31e096d1
- mention 'add atoms' features in release notes · f77cb758
  Ask Hjorth Larsen authored Mar 21, 2018
  
  f77cb758
- Merge branch 'siesta-correction' into 'master' · 13b5e968
  Ask Hjorth Larsen authored Mar 21, 2018
  13b5e968
- Siesta correction · 208f524e
  marc barbry authored Mar 21, 2018 and Ask Hjorth Larsen committed Mar 21, 2018
  
  208f524e
- Merge branch 'patch-1' into 'master' · 79d0b464
  Ask Hjorth Larsen authored Mar 21, 2018
  79d0b464
- BUG FIX in ngl.py: self.csel was called before its assignment. · 32ee62d1
  Bonan Zhu authored Mar 21, 2018
  
  32ee62d1
Mar 20, 2018
- catch warning from NetCDF using temporary filter · b787db29
  Ask Hjorth Larsen authored Mar 20, 2018
  
  b787db29
- Merge branch 'SingleCalculatorNEB' into 'master' · 352f3bd3
  Ask Hjorth Larsen authored Mar 20, 2018
  352f3bd3
- Merge branch 'master' into 'master' · be1c7382
  Ask Hjorth Larsen authored Mar 20, 2018
  be1c7382
- BUG: Prevent application of constraints which are otherwise applied twice · 23c0818e
  Oliver Brügner authored Mar 20, 2018
  
  23c0818e
- CP2K: Add support for new libxc input section · 210f0738
  Ole Schütt authored Mar 11, 2018
  
  210f0738
Mar 19, 2018
- mention new neighbor list in release notes · d4c5899d
  Ask Hjorth Larsen authored Mar 19, 2018
  
  d4c5899d
- update docstrings of new neighbor list to make sphinx happy · 950da470
  Ask Hjorth Larsen authored Mar 19, 2018
  
  950da470
- update docs on neighbor lists, adding info on new implementation · e7f38fb4
  Ask Hjorth Larsen authored Mar 19, 2018
  
  e7f38fb4
- Merge branch 'master' of gitlab.com:ase/ase · 1f042be4
  Jens Jørgen Mortensen authored Mar 19, 2018
  
  1f042be4
- Use .err extension for error files · 194d8ec2
  Jens Jørgen Mortensen authored Mar 19, 2018
  
  194d8ec2
- Add description of smax column · df7ccbda
  Jens Jørgen Mortensen authored Mar 19, 2018
  
  df7ccbda
- Rename button from About to More information · 1f979121
  Jens Jørgen Mortensen authored Mar 19, 2018
  
  1f979121
- Backwards compatibility with older databases · 7462d24d
  Jens Jørgen Mortensen authored Mar 19, 2018
  
  7462d24d
Mar 16, 2018
- Merge branch 'write-append-option' into 'master' · 9f645e11
  Ask Hjorth Larsen authored Mar 16, 2018
  9f645e11
- Merge branch 'lmplib_fix' into 'master' · 06924446
  Ask Hjorth Larsen authored Mar 16, 2018
  06924446
- FIX: fixed another typo · 210227a4
  Simon P. Rittmeyer authored Mar 16, 2018
  
  210227a4
- FIX: fixed typo · 81cf4332
  Simon P. Rittmeyer authored Mar 16, 2018
  
  81cf4332
- FIX: Fragile way of extracting forces · 9e5e9b78
  Simon P. Rittmeyer authored Mar 16, 2018
  9e5e9b78
Mar 15, 2018
- Merge branch '18_New_neighbor_list_format' into 'master' · 791c1e27
  Ask Hjorth Larsen authored Mar 15, 2018
  791c1e27
- Merge branch 'patch-1' into 'master' · 5413a8fb
  Ask Hjorth Larsen authored Mar 15, 2018
  5413a8fb
- Merge branch 'castep_calculator' into 'master' · 73febc44
  Ask Hjorth Larsen authored Mar 15, 2018
  73febc44
- reduces the get_attr_dict() functions to a oneliner · 45223779
  Simon Wengert authored Mar 15, 2018
  
  45223779
- return None instead of nan in case hirshfeld charges are not available (in... · 0a0fb9f3
  Simon Wengert authored Mar 15, 2018
  0a0fb9f3
- changed argument to a raw string · 7a1e9e09
  Simon Wengert authored Mar 15, 2018
  
  7a1e9e09
- changed matching that is used for the finite_basis_corr setting · a78af95b
  Simon Wengert authored Mar 15, 2018
  
  a78af95b