Commits · master · Lukasz Mentel / ase · GitLab

Sep 08, 2016
- Merge branch 'master' into 'master' · 7b961aa2
  Jens Jørgen Mortensen authored Sep 08, 2016
  7b961aa2
- BUG: ase/ase#40 · b3ec9179
  Ivan Kondov authored Sep 08, 2016
  
  b3ec9179
Sep 07, 2016
- Merge branch 'add_automatic_kpts_generation_vasp' into 'master' · 5202d93f
  Eric Hermes authored Sep 07, 2016
  5202d93f
- Merge branch 'unitcellfilter' into 'master' · 41b96310
  Eric Hermes authored Sep 07, 2016
  41b96310
- Merge branch 'vasp-kspacing' into 'master' · 46dc589f
  Eric Hermes authored Sep 07, 2016
  46dc589f
- BUG: fix failing test with new UnitCellFilter by better minimising stresses · 9bc7d80c
  James Kermode authored Sep 07, 2016
  
  9bc7d80c
- Typo: Eigenvalues should be Frequencies · 193c1dd1
  Jens Jørgen Mortensen authored Sep 07, 2016
  
  193c1dd1
- BUG/ENH: Fix UnitCellFilter to pass gradient test and enhance capabilities · 9ea66fc5
  James Kermode authored Sep 07, 2016
  
  9ea66fc5
- BUG: test to demonstrate current UnitCellFilter implementation fails gradient test · bbcd9878
  James Kermode authored Sep 07, 2016
  
  bbcd9878
- ENH: improve numeric_force to avoid in-place changes to positions, and add gradient_test() · 2407748e
  James Kermode authored Sep 07, 2016
  
  2407748e
Sep 06, 2016
- Merge branch 'str_basestring' into 'master' · 8e12a6f5
  Jens Jørgen Mortensen authored Sep 06, 2016
  8e12a6f5
- one of possible many str -> basestring · fb729cd6
  Mikkel Strange authored Sep 06, 2016
  
  fb729cd6
Sep 05, 2016
- Kick the gitlab servers: Testing reST rendering of README · 9346b257
  Jens Jørgen Mortensen authored Sep 05, 2016
  
  9346b257
Aug 31, 2016
- Merge branch 'gallery' · a7a1be20
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  a7a1be20
- Add stuff to gallery · 324dc8ba
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  324dc8ba
- Rename · c0203d67
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  c0203d67
- Merge branch 'master' of gitlab.com:ase/ase · e7787442
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  e7787442
- Merge branch 'master' into gallery · 871e3cbd
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  871e3cbd
- Merge branch 'simonrittmeyer-povray-transparency' · 951026e6
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  951026e6
- PEP8 · 32279afc
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  32279afc
- Merge branch 'castep' into 'master' · 8b9a9270
  Jens Jørgen Mortensen authored Aug 31, 2016
  8b9a9270
- Add test · b198e60d
  Jens Jørgen Mortensen authored Aug 31, 2016
  
  b198e60d
Aug 30, 2016
- BUG: FixBondLengths should inherit from FixConstraint · c54916aa
  Oliver Brügner authored Aug 30, 2016
  
  c54916aa
Aug 26, 2016
- BUG: Bugfix in Castep Calc kpoint handling (kpoints_mp_grid) for CASTEP < 16 · 5661a74f
  Simon P. Rittmeyer authored Aug 26, 2016
  
  5661a74f
- TST: Fixed castep interface test (new argument for CastepParam) · 22f516b2
  Simon P. Rittmeyer authored Aug 26, 2016
  
  22f516b2
Aug 25, 2016
- Warn users when using old import paths · ffc9ddd1
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  ffc9ddd1
- Merge branch 'rattle-fix' into 'master' · 287a8ae4
  Jens Jørgen Mortensen authored Aug 25, 2016
  287a8ae4
- Fix import · ba056918
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  ba056918
- Implement FixBondLengths.index_shuffle() · 24d3b0a3
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  24d3b0a3
- Move constraint test to constraint folder · 62d8c7cf
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  62d8c7cf
- Please make sure no one has old trajectory files · 51c35e26
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  51c35e26
- Decrease tolerance · 76892d57
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  76892d57
- Avoid division by zero for rattle constraint · 9f03a559
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  9f03a559
- PEP8 · 02c9735e
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  02c9735e
- Adjust test · 000c5923
  Jens Jørgen Mortensen authored Aug 25, 2016
  
  000c5923
Aug 24, 2016
- Use RATTLE constraint for fixing bonds · 0faef377
  Jens Jørgen Mortensen authored Aug 24, 2016
  
  0faef377
- Add skip_defaults option to Calculator.todict() · 1f4e016f
  Jens Jørgen Mortensen authored Aug 24, 2016
  
  1f4e016f
- Add removed_dof attribute to constraints and fix Atoms.get_temperature() · e111f7c5
  Jens Jørgen Mortensen authored Aug 24, 2016
  
  e111f7c5
- Fix invalid syntax · 32a4d4d3
  Jens Jørgen Mortensen authored Aug 24, 2016
  
  32a4d4d3
- Merge branch 'fallback-castep16-version' into 'master' · 37b55f44
  Jens Jørgen Mortensen authored Aug 24, 2016
  37b55f44