Commits · 3.9.1 · NF Hinsche / ase · GitLab

Jul 21, 2015
- Merge from trunk · 6b4039a8
  jensj authored Jul 21, 2015
  
  View commits for tag 3.9.1 3.9.1
  
  6b4039a8
- Update release notes for 3.9.1 · 0758f476
  jensj authored Jul 21, 2015
  
  0758f476
- typo · 5b717b52
  jensj authored Jul 21, 2015
  
  5b717b52
- Remove our copy of pep8.py. Add script used for checking code-style on every... · 688bd5ea
  jensj authored Jul 21, 2015
  688bd5ea
- Update bash-completion · ff507f05
  jensj authored Jul 21, 2015
  
  ff507f05
Jul 20, 2015
- CP2K: Allow to disable input generation by setting keywords to None · d5471b72
  oschuett authored Jul 20, 2015
  
  d5471b72
- Make sure constraints play well with momenta · 862de9d3
  jensj authored Jul 20, 2015
  
  862de9d3
Jul 17, 2015
- FIX: initialization from trajectory files of · 907ac1f0
  rowue authored Jul 17, 2015
  907ac1f0
Jul 16, 2015
- use 'x not in y' rather than 'not x in y' · 202266bc
  askhl authored Jul 16, 2015
  
  202266bc
- add Octopus calculator. Some parts written by Carlos de Armas. · e42cb30c
  askhl authored Jul 16, 2015
  
  e42cb30c
- add module to check an object for compliance with the ASE calculator methods. · 3b4b2ffb
  askhl authored Jul 16, 2015
  
  3b4b2ffb
- Catch missing exception in .res reader · 63d1ece5
  kermode authored Jul 16, 2015
  
  63d1ece5
Jul 15, 2015
- updated Danish, Spanish and British translation. · 6cb2b36a
  askhl authored Jul 15, 2015
  
  6cb2b36a
- add info on periodicity to 'quick info' · af0c6239
  askhl authored Jul 15, 2015
  
  af0c6239
- CP2K: Improve test of libxc · f142c45f
  oschuett authored Jul 15, 2015
  
  f142c45f
Jul 14, 2015
- Forgotten debug stuff · eb158490
  miwalter authored Jul 14, 2015
  
  eb158490
- Correct calculation of framing SingleCalculatorNEB images. More extensive test · 0c3f82c2
  miwalter authored Jul 14, 2015
  
  0c3f82c2
Jul 10, 2015
- For debian packaging reasons, add Keywords field to ase-gui desktop file. ... · 85ab5d20
  askhl authored Jul 10, 2015
  85ab5d20
- for debian packaging reasons, include ASE icon in xpm format for use with... · b56e4e99
  askhl authored Jul 10, 2015
  b56e4e99
- Documentation: Added Atomistica to the list of codes supporting ASE. · a161fc38
  pastewka authored Jul 10, 2015
  
  a161fc38
- Switched to keep_open=True as default. Closing and opening files can have... · fe6d6ff5
  pastewka authored Jul 10, 2015
  fe6d6ff5
- CP2K: Add support for libxc · b2237dbe
  oschuett authored Jul 10, 2015
  
  b2237dbe
Jul 06, 2015
- remove debug print · 9fa0e4c5
  kermode authored Jul 06, 2015
  
  9fa0e4c5
- support variable length frames in ase.io.extxyz.read_xyz(). New tests added · 6a736f70
  kermode authored Jul 06, 2015
  
  6a736f70
- Bug fix to extxyz writer for shape (N, 1) entries in atoms.arrays · 58bac5a1
  kermode authored Jul 06, 2015
  
  58bac5a1
Jul 03, 2015
- Change indents to try to fix PEP8 warnings in ase/io/vasp.py · 8fb5b6e7
  ehermes authored Jul 03, 2015
  
  8fb5b6e7
- Fix read_vasp_xml to parse unit cell changes along trajectory · c5f3e3a5
  ehermes authored Jul 03, 2015
  
  c5f3e3a5
- Add stress parsing to read_vasp_xml · bca14177
  ehermes authored Jul 03, 2015
  
  bca14177
- Improve quality of read_vasp_xml routine · fa1f6d9c
  ehermes authored Jul 03, 2015
  
  fa1f6d9c
- Support big endian machines · 10a1f1bb
  jensj authored Jul 03, 2015
  
  10a1f1bb
Jul 02, 2015
- Move densityfit and nodensityfit from route_keys to route_self_keys · 28921051
  ehermes authored Jul 02, 2015
  
  28921051
- Switch from ElementTree.parse to ElementTree.iterparse so that incomplete... · 1154eabf
  ehermes authored Jul 02, 2015
  1154eabf
- Fix PEP-8 violations · 68eba794
  ehermes authored Jul 02, 2015
  
  68eba794
- Add parser for vasprun.xml · 68a2d4b0
  ehermes authored Jul 02, 2015
  
  68a2d4b0
- updates Danish, Spanish and British translation · 989b6ff5
  askhl authored Jul 02, 2015
  
  989b6ff5
- python3 compatibility · 241fc7c1
  askhl authored Jul 02, 2015
  
  241fc7c1
- Fixed a problem where, when reading data blocks for ATOMS-type xsf files, the... · 54bc9bf2
  askhl authored Jul 02, 2015
  54bc9bf2
Jul 01, 2015
- CP2K: Fix Python 3 incompatibility · 74c95a4b
  oschuett authored Jul 01, 2015
  
  74c95a4b
- CP2K: Ensure that cp2k_shell is passed as command · e4cf3954
  oschuett authored Jul 01, 2015
  
  e4cf3954
- CP2K: Allow for usage over ssh · f4316981
  oschuett authored Jul 01, 2015
  
  f4316981