Commits · 3.17.0 · Taku Watanabe / ase · GitLab

Nov 12, 2018
- ASE version 3.17.0 · 74141536
  Ask Hjorth Larsen authored Nov 12, 2018
  
  View commits for tag 3.17.0 3.17.0
  
  74141536
- fix minor bug in docs: script does not in fact create pdf file · bb8e5922
  Ask Hjorth Larsen authored Nov 12, 2018
  
  bb8e5922
- minor interface change to newrelease script · e29c3ff8
  Ask Hjorth Larsen authored Nov 12, 2018
  
  e29c3ff8
- Merge branch 'vasp_magmom_tag' into 'master' · 2d262dd0
  Ask Hjorth Larsen authored Nov 12, 2018
  2d262dd0
- BUG: Write magmom even if it is 0.0 · 6a243517
  Alexander Tygesen authored Nov 12, 2018
  
  6a243517
- Merge branch 'improve-ase-nomad-upload' into 'master' · be293e15
  Ask Hjorth Larsen authored Nov 12, 2018
  be293e15
- include minimum version requirements for scipy and matplotlib · b5145a92
  Ask Hjorth Larsen authored Nov 12, 2018
  
  b5145a92
Nov 10, 2018
- include instructions to create account and get token · 07af64b9
  Ask Hjorth Larsen authored Nov 10, 2018
  
  07af64b9
- document options of ase nomad-upload. Disable interactive mode; it seems not... · 6942ff42
  Ask Hjorth Larsen authored Nov 10, 2018
  6942ff42
- sometimes subcommands just want to call parser.error(msg) but they do not have... · 83089995
  Ask Hjorth Larsen authored Nov 10, 2018
  83089995
Nov 09, 2018
- Merge branch 'oldlibs-ci-test' into 'master' · 0b149706
  Ask Hjorth Larsen authored Nov 09, 2018
  0b149706
- use --strict flag for tests against new library versions (and not for tests... · 2f1cb2e6
  Ask Hjorth Larsen authored Nov 09, 2018
  2f1cb2e6
- clean up CI tests. Now we have a 2.7 test, a 3.4 test which uses the oldest... · c94e03cf
  Ask Hjorth Larsen authored Nov 09, 2018
  c94e03cf
- add oldlibs test to ci · 431363e7
  Ask Hjorth Larsen authored Nov 09, 2018
  
  431363e7
- remove accidental debugging code. Explicitly handle special case for matrix inverse · 778fb497
  Ask Hjorth Larsen authored Nov 09, 2018
  
  778fb497
- replace keepdims with other mechanism for compatibility · 4e12e434
  Ask Hjorth Larsen authored Nov 09, 2018
  
  4e12e434
- use incantation to replace np.matmul in structure_comparator. · 564de608
  Ask Hjorth Larsen authored Nov 09, 2018
  
  564de608
- Merge branch 'misc-pre-release-fixes' into 'master' · 2ae00a27
  Ask Hjorth Larsen authored Nov 09, 2018
  2ae00a27
- fix flakes · 83d458e7
  Ask Hjorth Larsen authored Nov 09, 2018
  
  83d458e7
- Merge branch 'cif_io_fixes' into 'master' · 73a5b9c9
  Ask Hjorth Larsen authored Nov 09, 2018
  73a5b9c9
- write reason for skipping test properly · d89f0ab0
  Ask Hjorth Larsen authored Nov 09, 2018
  
  d89f0ab0
- remove old render window since it is exposing translatable strings, but has already been replaced. · 5147fb93
  Ask Hjorth Larsen authored Nov 09, 2018
  
  5147fb93
- ase test will only convert warnings into errors in --strict mode. More user/distribution friendly · 76fdf7e4
  Ask Hjorth Larsen authored Nov 09, 2018
  
  76fdf7e4
- skip rather than fail for older matplotlibs that do not have the html movie writer · a205d1a1
  Ask Hjorth Larsen authored Nov 09, 2018
  
  a205d1a1
- Merge branch 'fix-NaN-from-geometry-stack' into 'master' · daaab848
  Ask Hjorth Larsen authored Nov 09, 2018
  daaab848
- Merge branch 'gpmin-fix' into 'master' · 818dcfb3
  Ask Hjorth Larsen authored Nov 09, 2018
  818dcfb3
- describe periodic keyword in docs · 193ae386
  Ask Hjorth Larsen authored Nov 09, 2018
  
  193ae386
- add test of stack() and the ase.build.surface functions except the odd mx2() · fdfbca55
  Ask Hjorth Larsen authored Nov 09, 2018
  
  fdfbca55
- Substitute np.matmul by np.dot in matrix matrix product · 81424089
  egarijo authored Nov 09, 2018
  
  81424089
- More rephrasing · efb9add1
  egarijo authored Nov 09, 2018
  
  efb9add1
- Using np.dot for matrix-vector multiplication · c1689d69
  egarijo authored Nov 09, 2018
  
  c1689d69
- Smarter phrasing of linear algebra · 637629dc
  egarijo authored Nov 09, 2018
  
  637629dc
- use periodic=True to let surface retain the cell it would have had if periodic (e.g. for stacking) · f1c54db4
  Ask Hjorth Larsen authored Nov 09, 2018
  
  f1c54db4
Nov 08, 2018
- Merge branch 'cli-help' into 'master' · 5486037e
  Ask Hjorth Larsen authored Nov 08, 2018
  5486037e
- Merge branch 'typo-siesta-params' into 'master' · 0f6c023a
  Ask Hjorth Larsen authored Nov 08, 2018
  0f6c023a
- Small typo in Siesta parameter list · 188b5e36
  marc barbry authored Nov 08, 2018
  
  188b5e36
- Add band-structure example. · 3987fdcf
  Jens Jørgen Mortensen authored Nov 08, 2018
  
  3987fdcf
- Add examples for ase reciprocal sb-command · 779533d3
  Jens Jørgen Mortensen authored Nov 08, 2018
  
  779533d3
Nov 07, 2018
- build.fcc111 and similar return surfaces with cell length zero in z. stack()... · ba74e22a
  Ask Hjorth Larsen authored Nov 07, 2018
  ba74e22a
- Supported case of CIF file with pbc and Cartesian coordinates · af7e4f44
  Simone Sturniolo authored Nov 07, 2018
  
  af7e4f44