Commits · 3.14.0 · Thomas Reichenbach / ase · GitLab

Jun 20, 2017
- ASE version 3.14.0 · 5081e4e2
  Ask Hjorth Larsen authored Jun 20, 2017
  
  View commits for tag 3.14.0 3.14.0
  
  5081e4e2
- define FileNotFoundError in ase/utils for py2/3 compatibility. Use this to... · 76246213
  Ask Hjorth Larsen authored Jun 20, 2017
  76246213
- fix axis labels cut by bounding box · 3786c3b3
  Ask Hjorth Larsen authored Jun 20, 2017
  
  3786c3b3
- slightly more obscore octopus test hopefully not necessary · 5dff77c9
  Ask Hjorth Larsen authored Jun 20, 2017
  
  5dff77c9
- update to new version of Octopus · 131c255d
  Ask Hjorth Larsen authored Jun 20, 2017
  
  131c255d
- update octopus test for new stable version of octopus · 1c1c626d
  Ask Hjorth Larsen authored Jun 20, 2017
  
  1c1c626d
- magmoms were previously disabled in octopus parser. Declare this correctly in the calculator · dc3716e6
  Ask Hjorth Larsen authored Jun 20, 2017
  
  dc3716e6
- Merge branch 'patch-4' into 'master' · aac3fa3e
  Ask Hjorth Larsen authored Jun 20, 2017
  aac3fa3e
- ENH: calculator: abinit.py: report line in which error appears when calculator exit with Error. · 64134d98
  Emmanuel FARHI authored Jun 20, 2017 and Ask Hjorth Larsen committed Jun 20, 2017
  
  64134d98
- Merge branch 'patch-5' into 'master' · 4bbf36dd
  Ask Hjorth Larsen authored Jun 20, 2017
  4bbf36dd
- ENH: calculator: elk.py: better 'error' message when a required Elk file is missing. · 4c393149
  Emmanuel FARHI authored Jun 20, 2017
  
  4c393149
- Fix reading of GPAW's text output and fix test also · 3f81c648
  Jens Jørgen Mortensen authored Jun 20, 2017
  
  3f81c648
- fix rasmol viewer · c4196ec5
  Ask Hjorth Larsen authored Jun 20, 2017
  
  c4196ec5
- Merge branch 'fix-graphene-cell' into 'master' · 378d2f69
  Ask Hjorth Larsen authored Jun 20, 2017
  378d2f69
- Merge branch 'patch-4' into 'master' · 562cd532
  Ask Hjorth Larsen authored Jun 20, 2017
  562cd532
- ENH: calculator.py: indicate the temporary directory used when an error occurs... · 6a4daae3
  Emmanuel FARHI authored Jun 20, 2017
  6a4daae3
- Explicitly block Baiduspider robot · c1e75967
  Jens Jørgen Mortensen authored Jun 20, 2017
  
  c1e75967
- Merge branch '17_NetCDF_CI' into 'master' · 9fad08a7
  Ask Hjorth Larsen authored Jun 20, 2017
  9fad08a7
Jun 19, 2017
- MAINT: Issue warning for nonperiodic directions. · 0532e67e
  Lars Pastewka authored Jun 19, 2017
  
  0532e67e
- CI: Enabled installation of netCDF4 · 217a5099
  Lars Pastewka authored Jun 19, 2017
  
  217a5099
- Merge branch 'RATTLEforMD_new' into 'master' · b89abc26
  Ask Hjorth Larsen authored Jun 19, 2017
  b89abc26
- Merge branch 'fix-eps' into 'master' · 59023f57
  Ask Hjorth Larsen authored Jun 19, 2017
  59023f57
- Merge branch 'fix-ci' into 'master' · 8322bf32
  Ask Hjorth Larsen authored Jun 19, 2017
  8322bf32
- revert CI changes for now · bebcf099
  Ask Hjorth Larsen authored Jun 19, 2017
  
  bebcf099
- Merge branch 'jupyter-view' into 'master' · 6a2ff4ed
  Ask Hjorth Larsen authored Jun 19, 2017
  6a2ff4ed
- Merge branch 'Issue_124' into 'master' · 58153a20
  Ask Hjorth Larsen authored Jun 19, 2017
  58153a20
- Merge branch 'show-distance-while-moving-atoms' into 'master' · 4cdbd361
  Ask Hjorth Larsen authored Jun 19, 2017
  4cdbd361
- Merge branch 'rhombohedral_crystal_structure' into 'master' · 22a7b460
  Ask Hjorth Larsen authored Jun 19, 2017
  22a7b460
- MAINT: Enable option mic when initializing distances in FixBondLenghts. · a3c32fed
  Gianluca Levi authored Jun 19, 2017
  
  a3c32fed
- TST: Modify rattle.py to exercise new FixBondlengths class, reintroduce strict... · 551d823a
  Gianluca Levi authored Jun 19, 2017
  551d823a
- better error messages · 50e8e59f
  Ask Hjorth Larsen authored Jun 19, 2017
  
  50e8e59f
- Add better description of ase band-structure command · 9d604c52
  Jens Jørgen Mortensen authored Jun 19, 2017
  
  9d604c52
- MAINT/ENH: Remove FixBondlengthsMD, modify FixBondlengths to update bonds with... · 79c4b28f
  Gianluca Levi authored Jun 19, 2017
  79c4b28f
- Fixed some comment to merge request . .bashrc · 5fc53de9
  Morten Gjerding authored Jun 19, 2017
  
  5fc53de9
- make sure never to access the moving atoms mask except when applicable. This... · 266701c9
  Ask Hjorth Larsen authored Jun 19, 2017
  266701c9
- Merge branch 'patch-2' into 'master' · 9274a548
  Jens Jørgen Mortensen authored Jun 19, 2017
  9274a548
- Merge branch 'master' into rhombohedral_crystal_structure · 9af7509c
  Morten Gjerding authored Jun 19, 2017
  
  9af7509c
- Merge branch 'master' of gitlab.com:ase/ase · b0faa5b6
  Jens Jørgen Mortensen authored Jun 19, 2017
  
  b0faa5b6
- Remove trailing comma so that it's not a one element tuple · 0f6a12fe
  Jens Jørgen Mortensen authored Jun 19, 2017
  
  0f6a12fe
- Fix typo: Selecton -> Selection · b0fe69f0
  Graham Inggs authored Jun 19, 2017
  
  b0fe69f0