Commits · master · Zhenhua Zeng / ase · GitLab

Jan 29, 2016
- Merge branch 'castep' into 'master' · c5a92111
  Jens Jørgen Mortensen authored Jan 29, 2016
  c5a92111
- BUG: Bugfix in castep calculator -- merge_param() · 6c43a4b3
  Simon P. Rittmeyer authored Jan 29, 2016
  
  6c43a4b3
- BUG: Bugfix in castep calculator read routine -- reading symmetry operations... · d469fa85
  Simon P. Rittmeyer authored Jan 29, 2016
  d469fa85
Jan 22, 2016
- Merge branch 'division' into 'master' · a96c6b84
  Jens Jørgen Mortensen authored Jan 22, 2016
  a96c6b84
- Fix division problems · d6f44b54
  Jens Jørgen Mortensen authored Jan 22, 2016
  
  d6f44b54
- Fix division errors · 37a8f7ba
  Jens Jørgen Mortensen authored Jan 22, 2016
  
  37a8f7ba
Jan 21, 2016
- Merge branch 'surfaces' into 'master' · 67ef23a0
  Jens Jørgen Mortensen authored Jan 21, 2016
  67ef23a0
- fix a bug in general_surface for 1 ML slab and for superposition problem in... · f19083e5
  Zhenhua Zeng authored Jan 21, 2016
  f19083e5
- Make sure shape contains integers · d4471ec7
  Jens Jørgen Mortensen authored Jan 21, 2016
  
  d4471ec7
- Fix gitlab CI script? · ba97dfd7
  Jens Jørgen Mortensen authored Jan 21, 2016
  
  ba97dfd7
- One more attempt at fixing gitlab CI · 71f32b2e
  Jens Jørgen Mortensen authored Jan 21, 2016
  
  71f32b2e
Jan 20, 2016
- Maybe this will fix CI ... · f98a5519
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  f98a5519
- Try again · bad719b0
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  bad719b0
- Fix error code · f116d444
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  f116d444
- Merge branch 'cleaning' into 'master' · d950eb4d
  Jens Jørgen Mortensen authored Jan 20, 2016
  d950eb4d
- Merge branch 'master' into cleaning · 1ea1a427
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  1ea1a427
- Clean up import mess and some PEP8 stuff · f286e160
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  f286e160
- Fix small buglet: use energies instead of energies_sum · b7c2c55d
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  b7c2c55d
- Merge branch 'master' of gitlab.com:ase/ase · eedf5b18
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  eedf5b18
- BUG: Fix for reading old PickleTrajectories · 8ee1dd37
  Jens Jørgen Mortensen authored Jan 20, 2016
  
  8ee1dd37
- Merge branch 'new_siesta' into 'master' · ff48db54
  Jens Jørgen Mortensen authored Jan 20, 2016
  ff48db54
Jan 19, 2016
- Cleanup · 04f21714
  Mads Engelund authored Jan 19, 2016
  
  04f21714
- DOC: Updated documentation. · c672c51a
  Mads Engelund authored Jan 19, 2016
  
  c672c51a
- Changing the environment variables to make cluster execution easier. · 8e66c123
  Mads Engelund authored Jan 19, 2016
  
  8e66c123
- Merge branch 'mopac' into 'master' · 8317b5ee
  Jens Jørgen Mortensen authored Jan 19, 2016
  8317b5ee
- Add comment about LD_LIBRARY_PATH=/home/jensj/xc/lib:~/MOPAC... · 8fe05767
  Jens Jørgen Mortensen authored Jan 19, 2016
  8fe05767
- Add new MOPAC test and delete old one · 85fa96f3
  Jens Jørgen Mortensen authored Jan 19, 2016
  
  85fa96f3
- Fix sign of forces · 8c03ebb7
  Jens Jørgen Mortensen authored Jan 19, 2016
  
  8c03ebb7
- typo · 3ab21b70
  Jens Jørgen Mortensen authored Jan 19, 2016
  
  3ab21b70
Jan 18, 2016
- Do spinpolarized calculations also · 9087dc98
  Jens Jørgen Mortensen authored Jan 18, 2016
  
  9087dc98
- More cleaning · 446d0319
  Jens Jørgen Mortensen authored Jan 18, 2016
  
  446d0319
- Ignore leaks from list comprehensions - only a problem in Python 2 · b3a328e7
  Jens Jørgen Mortensen authored Jan 18, 2016
  
  b3a328e7
- BUG: Missing unit conversion. · 112dc0fb
  Mads Engelund authored Jan 18, 2016
  
  112dc0fb
Jan 17, 2016
- More flexibility in the handling of the 'xc' parameter. · 019d9bad
  Mads Engelund authored Jan 17, 2016
  
  019d9bad
Jan 15, 2016
- typo · c5c8c6a8
  Jens Jørgen Mortensen authored Jan 15, 2016
  
  c5c8c6a8
- More cleaning · ad63905f
  Jens Jørgen Mortensen authored Jan 15, 2016
  
  ad63905f
- Add pyflakes3 test to GitLab's CI · 40b239c5
  Jens Jørgen Mortensen authored Jan 15, 2016
  
  40b239c5
- Rename simple function to simple_read_xyz() · 259e7b39
  Jens Jørgen Mortensen authored Jan 15, 2016
  
  259e7b39
- Fix some typos · 2840527c
  Jens Jørgen Mortensen authored Jan 15, 2016
  
  2840527c
- Merge branch 'master' into cleaning · 1d4ceeb0
  Jens Jørgen Mortensen authored Jan 15, 2016
  
  1d4ceeb0