Commits · 3.18.0 · Ming-Yu Guo / ase · GitLab

Jul 19, 2019
- ASE version 3.18.0 · a6279137
  Ask Hjorth Larsen authored Jul 19, 2019
  
  View commits for tag 3.18.0 3.18.0
  
  a6279137
- no more py2 · 7c10f248
  Ask Hjorth Larsen authored Jul 19, 2019
  
  7c10f248
- Merge branch 'janitorial-work' into 'master' · 66685e55
  Ask Hjorth Larsen authored Jul 19, 2019
  66685e55
- the traj test produces many errors because it will automatically run on any... · 7992b5a2
  Ask Hjorth Larsen authored Jul 19, 2019
  7992b5a2
Jul 18, 2019
- for things to work more or less consistently, consider the EMT calculator to... · cf99d005
  Ask Hjorth Larsen authored Jul 19, 2019
  cf99d005
- eam calculator broken, disable in test and add comment · 5e055383
  Ask Hjorth Larsen authored Jul 19, 2019
  
  5e055383
- disable apparently-outdated nwchem test until someone fixes it · 140fd4cc
  Ask Hjorth Larsen authored Jul 19, 2019
  
  140fd4cc
- fix issue in Octopus calculator where the wrong name would be substituted for... · efa97745
  Ask Hjorth Larsen authored Jul 19, 2019
  efa97745
- fix flake · 75258489
  Ask Hjorth Larsen authored Jul 18, 2019
  
  75258489
- give proper error messages when bad things happen · 49dac86a
  Ask Hjorth Larsen authored Jul 18, 2019
  
  49dac86a
- safe division · acda8d88
  Ask Hjorth Larsen authored Jul 18, 2019
  
  acda8d88
- add unit test verifying that the operation produced by niggli reduce, applied... · 8f8429e3
  Ask Hjorth Larsen authored Jul 18, 2019
  8f8429e3
- Merge branch 'mjwaters/ase-pov_isosurface' into 'master' · ab988587
  Ask Hjorth Larsen authored Jul 18, 2019
  ab988587
- mention pov isosurface renderer in release notes · a50fca34
  Ask Hjorth Larsen authored Jul 18, 2019
  
  a50fca34
- fix flake (this snippet is in the tutorial) · 8285dbe0
  Ask Hjorth Larsen authored Jul 18, 2019
  
  8285dbe0
- Merge branch 'surface-with-termination-test' into 'master' · 1dc8a53b
  Ask Hjorth Larsen authored Jul 18, 2019
  1dc8a53b
Jul 17, 2019
- mention surfaces_with_termination() in release notes · b25d78fd
  Ask Hjorth Larsen authored Jul 18, 2019
  
  b25d78fd
- add test of surface terminations based on example given by Ben Comer · ea385f59
  Ask Hjorth Larsen authored Jul 18, 2019
  
  ea385f59
- Merge branch 'master' into 'master' · f526f296
  Ask Hjorth Larsen authored Jul 17, 2019
  f526f296
- Merge branch 'pathlib_reader' into 'master' · 6803a846
  Ask Hjorth Larsen authored Jul 17, 2019
  6803a846
- BUG: reader and writer should allow Pathlib objects · 16527a8d
  Alexander Tygesen authored Jul 17, 2019 and Ask Hjorth Larsen committed Jul 17, 2019
  
  16527a8d
Jul 16, 2019
- removed un-needed smart surface · df0f97a9
  benjamin authored Jul 16, 2019
  
  df0f97a9
- Merge branch 'castep-kpts-dict' into 'master' · 1729703d
  Ask Hjorth Larsen authored Jul 16, 2019
  1729703d
- ENH: Castep bandpath - quietly clear some more conflicting keywords · 75966c45
  Adam Jackson authored Jul 16, 2019
  
  75966c45
- DOC: new Castep kpts/bands features to Castep docstring · be289fe1
  Adam Jackson authored Jul 16, 2019
  
  be289fe1
- TST: Test CASTEP kpoints from BandPath · 17bb8dc3
  Adam Jackson authored Jul 16, 2019
  
  17bb8dc3
- TST: Test and hide conflict warnings from CASTEP kpt tests · 25aefc2a
  Adam Jackson authored Jul 16, 2019
  
  25aefc2a
Jul 15, 2019
- Merge branch 'master' into 'master' · b3f57fcf
  Ben Comer authored Jul 15, 2019
  b3f57fcf
- removed termination functionality from general surface · f5004a83
  benjamin authored Jul 15, 2019
  
  f5004a83
- Merge branch 'analysis' into 'master' · 71c1b94f
  Ask Hjorth Larsen authored Jul 15, 2019
  71c1b94f
- modified naming, used tools in ase.geometry instead of custom code · 3a12eb91
  benjamin authored Jul 15, 2019
  
  3a12eb91
- TST: Tests for CASTEP set_kpts method · c9c516de
  Adam Jackson authored Jul 15, 2019
  
  c9c516de
- fix typo · d0af298f
  Ask Hjorth Larsen authored Jul 15, 2019
  
  d0af298f
Jul 14, 2019
- analysis module by default now uses mic=True · 929163fe
  Patrick Melix authored Jul 14, 2019
  
  929163fe
Jul 13, 2019
- mention xtd format in release notes · 8cdcd5ed
  Ask Hjorth Larsen authored Jul 13, 2019
  
  8cdcd5ed
- Merge branch 'WriteXtd_Cleaning_XSD_XTD_code' into 'master' · a4395718
  Ask Hjorth Larsen authored Jul 13, 2019
  a4395718
- Merge branch 'doc-updates' into 'master' · e90ec259
  Ask Hjorth Larsen authored Jul 13, 2019
  e90ec259
- remember to include stub on Symbols in documentation · aca4b276
  Ask Hjorth Larsen authored Jul 13, 2019
  
  aca4b276
- mention more new features in release notes · 8e7fd89b
  Ask Hjorth Larsen authored Jul 13, 2019
  
  8e7fd89b
- update doctest to include ase.symbols module; also import/pass the modules programmatically · 77b73275
  Ask Hjorth Larsen authored Jul 13, 2019
  
  77b73275