Commits · 3.18.1 · faculty shakal / ase · GitLab

Sep 20, 2019
- ASE version 3.18.1 · 07de3565
  Ask Hjorth Larsen authored Sep 20, 2019
  
  View commits for tag 3.18.1 3.18.1
  
  07de3565
- add workaround for crash on macos due to library compatibility issue. · 4066b5f2
  Ask Hjorth Larsen authored Sep 14, 2019
  
  4066b5f2
Sep 12, 2019
- allow running newrelease from any branch · 912a5fff
  Ask Hjorth Larsen authored Sep 12, 2019
  
  912a5fff
Sep 09, 2019
- Alway pop _little_endian key so that users don't see it · 1308594f
  Jens Jørgen Mortensen authored Sep 09, 2019
  
  1308594f
Sep 06, 2019
- raise error if band path cell vectors do not match atoms.pbc · 0df1f018
  Ask Hjorth Larsen authored Sep 06, 2019
  
  0df1f018
- make sure we don't complain about 2D bandpath for atoms with 2d-periodic... · f2e943e7
  Ask Hjorth Larsen authored Sep 06, 2019
  f2e943e7
Sep 04, 2019
- Use cell.any(1) · fa8a90ed
  Jens Jørgen Mortensen authored Sep 04, 2019 and Ask Hjorth Larsen committed Sep 04, 2019
  
  fa8a90ed
- Don't use cell.pbc · 9614aac4
  Jens Jørgen Mortensen authored Sep 04, 2019 and Ask Hjorth Larsen committed Sep 04, 2019
  
  9614aac4
Sep 03, 2019
- docstring · c3b86d4b
  Ask Hjorth Larsen authored Sep 01, 2019
  
  c3b86d4b
- cleanup · 705bcd03
  Ask Hjorth Larsen authored Sep 01, 2019
  
  705bcd03
- add simple test of 2d lattice/pbc stuff · 8fe76450
  Ask Hjorth Larsen authored Sep 01, 2019
  
  8fe76450
- make deprecation placeholder variable less confusing. Implement... · dfc516e0
  Ask Hjorth Larsen authored Sep 01, 2019
  dfc516e0
- bandpath does not really need pbc at all -- 2D band paths will be fine with... · b7a8902e
  Ask Hjorth Larsen authored Sep 01, 2019
  b7a8902e
- deprecate any access of cell.pbc, Cell(..., pbc=...). pbc still stored on... · 5cd1bcdd
  Ask Hjorth Larsen authored Sep 01, 2019
  5cd1bcdd
Sep 01, 2019
- fix bad import path when displaying reciprocal lattice from gui · a39e0ed1
  Ask Hjorth Larsen authored Sep 01, 2019
  
  a39e0ed1
Aug 23, 2019
- flake · 8bc27c9f
  Ask Hjorth Larsen authored Aug 19, 2019
  
  8bc27c9f
- kpoint weights and ibz kpoint are now arrays · 76999e95
  Ask Hjorth Larsen authored Aug 19, 2019
  
  76999e95
- Siesta calculator now stores energies in an array, making calc.eigenvalues... · 0d938ee3
  Ask Hjorth Larsen authored Aug 19, 2019
  0d938ee3
- BUG: set arcsin arg. to 1 in case slightly above 1 · 91a172d9
  Maxime Van den Bossche authored Aug 12, 2019 and Ask Hjorth Larsen committed Aug 23, 2019
  91a172d9
- BUG: stress property must trigger CalculateForces · d3d32a88
  Maxime Van den Bossche authored Aug 10, 2019 and Ask Hjorth Larsen committed Aug 23, 2019
  
  d3d32a88
- Correctly 2D bandpaths for which alpha > 90 · 33272749
  Morten Gjerding authored Aug 20, 2019 and Ask Hjorth Larsen committed Aug 23, 2019
  
  33272749
- This works better · 16029fb0
  Morten Gjerding authored Aug 20, 2019 and Ask Hjorth Larsen committed Aug 23, 2019
  
  16029fb0
- bugfix · a91c474d
  Morten Gjerding authored Aug 20, 2019 and Ask Hjorth Larsen committed Aug 23, 2019
  
  a91c474d
- Correctly recognize 2d bravais lattices again · 152303f8
  Morten Gjerding authored Aug 20, 2019 and Ask Hjorth Larsen committed Aug 23, 2019
  
  152303f8
Aug 07, 2019
- Merge branch 'more-arraylike' into 'master' · ff736f09
  Ask Hjorth Larsen authored Aug 07, 2019
  ff736f09
- Merge branch 'patch-5' into 'master' · 8835fe5b
  Ask Hjorth Larsen authored Aug 07, 2019
  8835fe5b
- Merge branch 'patch-4' into 'master' · 5d1a27d1
  Ask Hjorth Larsen authored Aug 07, 2019
  5d1a27d1
- flake · 9be3daef
  Ask Hjorth Larsen authored Aug 07, 2019
  
  9be3daef
- use np.asarray so we don't require the host class to have an .array attribute.... · e81fcf74
  Ask Hjorth Larsen authored Aug 07, 2019
  e81fcf74
- clean up unnecessary stuff on Cell object. We now get all the stuff from arraywrapper. · c2b8464b
  Ask Hjorth Larsen authored Aug 07, 2019
  
  c2b8464b
- new strategy for arraywrapper: Non-dunder methods are all forwarded using a... · 73bcdb57
  Ask Hjorth Larsen authored Aug 07, 2019
  73bcdb57
- Merge branch 'ase-db-web-template-inheritance-clean-up' into 'master' · 20978a5f
  Jens Jørgen Mortensen authored Aug 07, 2019
  20978a5f
- Remove Flask as a dependency · 70815022
  Jens Jørgen Mortensen authored Aug 07, 2019
  
  70815022
- Move homepage and footer to custom layout.html · e40ef7a7
  Jens Jørgen Mortensen authored Aug 07, 2019
  
  e40ef7a7
- Allow setting a new template folder · 260188a8
  Jens Jørgen Mortensen authored Aug 07, 2019
  
  260188a8
Aug 06, 2019
- Update lammpsrun.py - minor change as formatting through Sphinx had gone wrong. · b5c680ca
  logsdail authored Aug 06, 2019
  
  b5c680ca
- Update cp2k.py - minor typo · 68d1313d
  logsdail authored Aug 06, 2019
  
  68d1313d
Aug 02, 2019
- Work around missing pdflatex on the wonderful CentOS OS · 46f57434
  Jens Jørgen Mortensen authored Aug 02, 2019
  
  46f57434
Aug 01, 2019
- Merge branch 'master' of gitlab.com:ase/ase · 20b85801
  Jens Jørgen Mortensen authored Aug 01, 2019
  
  20b85801
- Fix nwchem test (closes #390) · 10278e5b
  Jens Jørgen Mortensen authored Aug 01, 2019
  
  10278e5b