Commits · master · Oliver Brügner / ase · GitLab

Apr 12, 2019
- Merge branch 'cogef-dependencies' into 'master' · c78c1a9d
  Ask Hjorth Larsen authored Apr 12, 2019
  c78c1a9d
- Dependencies of ASE-module COGEF · dc92cee4
  Oliver Brügner authored Apr 12, 2019 and Ask Hjorth Larsen committed Apr 12, 2019
  
  dc92cee4
- Merge branch 'vasp_materialsproject_paw' into 'master' · 5f4f8040
  Ask Hjorth Larsen authored Apr 12, 2019
  5f4f8040
- ENH: Vasp materialsproject paw · 8a2d2c90
  Alexander Tygesen authored Apr 12, 2019 and Ask Hjorth Larsen committed Apr 12, 2019
  
  8a2d2c90
Apr 11, 2019
- Merge branch 'combinetest' into 'master' · b18690c7
  Ask Hjorth Larsen authored Apr 11, 2019
  b18690c7
- Merge branch 'master' into 'master' · 348ef560
  Ask Hjorth Larsen authored Apr 11, 2019
  348ef560
- Merge · ea2189c0
  Peter KOVAL authored Apr 11, 2019 and Ask Hjorth Larsen committed Apr 11, 2019
  ea2189c0
Apr 03, 2019
- BUG: Removed bug in combined_data of Vibrations and Infrared and added tests · 48ec8ae6
  Oliver Brügner authored Apr 03, 2019
  
  48ec8ae6
- Merge branch 'jsonable-decorator' into 'master' · 250a4692
  Ask Hjorth Larsen authored Apr 03, 2019
  250a4692
- Merge branch 'master' into 'master' · 5bada9a1
  Ask Hjorth Larsen authored Apr 03, 2019
  5bada9a1
- Merge branch 'castep-py3.6' into 'master' · ff35ac0a
  Ask Hjorth Larsen authored Apr 03, 2019
  ff35ac0a
Apr 02, 2019
- Merge branch 'structure_compare_supercell_fix' into 'master' · b48885cf
  Steen Lysgaard authored Apr 02, 2019
  b48885cf
Apr 01, 2019
- Just use transposed matrices when switching references. · f6d9477a
  Steen Lysgaard authored Apr 01, 2019
  f6d9477a
- BUG: fix error in get_castep_version() · f1d38a47
  Anthony Phillips authored Apr 01, 2019
  f1d38a47
- Add a density keyword to supply the kpoints per 1/Ang density to the bandpath interpolation · b8ca16d8
  Enrique Zanardi Maffiotte authored Apr 01, 2019
  
  b8ca16d8
- Merge branch 'master' of gitlab.com:ase/ase · e2c64be0
  Jens Jørgen Mortensen authored Apr 01, 2019
  
  e2c64be0
- PEP8 · f3dff193
  Jens Jørgen Mortensen authored Apr 01, 2019
  
  f3dff193
- EMT magmom(s) are always zero · 23483b97
  Jens Jørgen Mortensen authored Apr 01, 2019
  
  23483b97
- Merge branch 'dimensionality-component-isolation-consistency' into 'master' · 143e4f92
  Jens Jørgen Mortensen authored Apr 01, 2019
  143e4f92
Mar 29, 2019
- Clumsy fix of structure comparator · 27137c79
  Steen Lysgaard authored Mar 29, 2019
  27137c79
- Add a test that fails with the current comparator · 5812792b
  Steen Lysgaard authored Mar 29, 2019
  
  5812792b
Mar 28, 2019
- Merge branch '336-wrong-dimension-label-in-geometry-dimensionality' into... · 7a96326a
  pmla authored Mar 28, 2019
  7a96326a
- deduplicated RDA code in component isolation · 5171cfa4
  pmla authored Mar 28, 2019
  
  5171cfa4
- docstring explains effect of periodic boundary conditions · 2b18db78
  pmla authored Mar 28, 2019
  
  2b18db78
- default k-value threshold for component isolation is automatically determined · d7eda351
  pmla authored Mar 28, 2019
  
  d7eda351
- docstring for isolation function · b8c41d9a
  pmla authored Mar 28, 2019
  
  b8c41d9a
- added tutorial for component isolation using dimensionality module · cd918942
  pmla authored Mar 28, 2019
  
  cd918942
- consistent interface for component isolation · cf5c522a
  pmla authored Mar 28, 2019
  
  cf5c522a
- Merge branch 'cif-encoding-python3-fix' into 'master' · 9666d53a
  Ask Hjorth Larsen authored Mar 28, 2019
  9666d53a
- BUG: fixed CIF file reading in python3 · 2320ef02
  Peter Larsen authored Mar 28, 2019 and Ask Hjorth Larsen committed Mar 28, 2019
  
  2320ef02
- Merge branch 'patch-2' into 'master' · 35b6477c
  Ask Hjorth Larsen authored Mar 28, 2019
  35b6477c
- added comments · d6409744
  pmla authored Mar 28, 2019
  
  d6409744
- added more stringent unit test for dimensionality module · f9cac569
  pmla authored Mar 28, 2019
  
  f9cac569
- changed dimensionality output to list of namedtuples · 4e469deb
  pmla authored Mar 28, 2019
  
  4e469deb
- use the total length of the path, instead of the number of segments · 9abd456a
  Enrique Zanardi Maffiotte authored Mar 28, 2019
  
  9abd456a
- fixed dimensionality labels when using merge=True · 432234da
  pmla authored Mar 28, 2019
  
  432234da
Mar 25, 2019
- Update vasp.py with f orbital · 00321833
  Litong Jiang authored Mar 25, 2019
  
  00321833
- Merge branch 'minima_hopping_previous_energy' into 'master' · 862435dc
  Ask Hjorth Larsen authored Mar 25, 2019
  862435dc
- Merge branch 'cli_path_length' into 'master' · fbdae754
  Ask Hjorth Larsen authored Mar 25, 2019
  fbdae754
- Fix the calculation of path length using ase gui · 187deba5
  Steen Lysgaard authored Mar 25, 2019
  187deba5