Commits · master · Magnus Nord / ase · GitLab

Apr 25, 2017
- Merge branch 'master' into 'master' · c84e6683
  Jens Jørgen Mortensen authored Apr 25, 2017
  c84e6683
Apr 23, 2017
- fix type error (wrong number of arguments) for File -> New · 582d71be
  Ask Hjorth Larsen authored Apr 23, 2017
  
  582d71be
- fix colouring of forces. (Also, move code outside of try-clause for clarity) · beb3589e
  Ask Hjorth Larsen authored Apr 23, 2017
  beb3589e
Apr 21, 2017
- set_tip3p_charges() is no more · 0e8ab770
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  0e8ab770
- Merge branch 'master' of gitlab.com:ase/ase · 133a655f
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  133a655f
- Move TIPnP to its own tutorial · 0997327e
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  0997327e
- Fix some Sphinx problems · a3957042
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  a3957042
- Merge branch... · 30137f8e
  Ask Hjorth Larsen authored Apr 21, 2017
  30137f8e
- Merge branch 'master' into asod/ase-qmmm_tipnp_docs_tuts · 48dd0022
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  48dd0022
- More sane syntax for multi component search: MoS2 -> Mo>0,S>1 · 24925b90
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  24925b90
- Read also energies, forces, ... from gpw file · 54736bb8
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  54736bb8
- Better error message · 325a4f72
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  325a4f72
- Spin-polarization check broken and not needed · d4205c63
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  d4205c63
- numbers.Real will also cover np.int64 · ede3f201
  Jens Jørgen Mortensen authored Apr 21, 2017
  
  ede3f201
Apr 20, 2017
- Fixed typo in spacegroup 86 · 93726d55
  Jesper Friis authored Apr 20, 2017
  
  93726d55
- link error · afddb7a8
  Asmus O. Dohn authored Apr 20, 2017
  
  afddb7a8
- pbc note · 8457d612
  Asmus O. Dohn authored Apr 20, 2017
  
  8457d612
- enumerated list of how to do QM/MM MD, in general · bb30ca51
  Asmus O. Dohn authored Apr 20, 2017
  
  bb30ca51
- structural relaxation · ab030f80
  Asmus O. Dohn authored Apr 20, 2017
  
  ab030f80
- Merge branch 'modify-vasp-py' into 'master' · e2dc1ebc
  Eric Hermes authored Apr 20, 2017
  e2dc1ebc
- cleanup · faf6142e
  Asmus O. Dohn authored Apr 20, 2017
  
  faf6142e
- added test for ldipol · ba5c91d2
  Joshua authored Apr 20, 2017
  
  ba5c91d2
- removed extra white space · 19a6d2b6
  Joshua authored Apr 20, 2017
  
  19a6d2b6
- LJ combination tips · dfb27252
  Asmus O. Dohn authored Apr 20, 2017
  
  dfb27252
- added water dimer QM/MM SP energy · 73932dbf
  Asmus O. Dohn authored Apr 20, 2017
  
  73932dbf
- Merge branch 'qe_results_required_fix' into 'master' · 0f21dbee
  Ask Hjorth Larsen authored Apr 20, 2017
  0f21dbee
- Fix abinit.py PP search bug (issue #113) · 7f9190c2
  Grigory Smirnov authored Apr 20, 2017
  
  7f9190c2
- Merge branch 'master' of gitlab.com:ase/ase · dd8fd188
  Jens Jørgen Mortensen authored Apr 20, 2017
  
  dd8fd188
- Find ase command even without... · f2bd5112
  Jens Jørgen Mortensen authored Apr 20, 2017
  f2bd5112
Apr 19, 2017
- BUG: results-only slicing in QE reader was fixed · 4c31f454
  Tom Daff authored Apr 19, 2017
  4c31f454
- qmmm tutorials... · 385c2195
  Asmus O. Dohn authored Apr 19, 2017
  
  385c2195
- started on qmmm tutorial · 08daf374
  Asmus O. Dohn authored Apr 19, 2017
  
  08daf374
- added link between md tut and constraints · 1e0680c1
  Asmus O. Dohn authored Apr 19, 2017
  
  1e0680c1
- water box equil script added · 16acd1b9
  Asmus O. Dohn authored Apr 19, 2017
  
  16acd1b9
- TIPnP water box tutorial added to md · 75496c96
  Asmus O. Dohn authored Apr 19, 2017
  
  75496c96
- moved description in tip4p to init so it shows up in docs · b4404369
  Asmus O. Dohn authored Apr 19, 2017
  
  b4404369
- Merge branch 'no-cyclic-import' into 'master' · eb2d2e37
  Ask Hjorth Larsen authored Apr 19, 2017
  eb2d2e37
- Merge branch 'master' of gitlab.com:ase/ase · 3785743d
  Jens Jørgen Mortensen authored Apr 19, 2017
  
  3785743d
- Don't run this test with amber · 87486083
  Jens Jørgen Mortensen authored Apr 19, 2017
  
  87486083
- Merge branch 'visualize_paraview' into 'master' · 40b348e5
  Ask Hjorth Larsen authored Apr 19, 2017
  40b348e5