Commits · 3.2.0 · Christopher J. Wright / ase · GitLab

Sep 04, 2009
- Backporting a few things from trunk to tags/3.2.0 · 8edb8704
  jensj authored Sep 04, 2009
  
  View commits for tag 3.2.0 3.2.0
  
  8edb8704
- Version 3.2.0 · 0ff0f712
  jensj authored Sep 04, 2009
  
  0ff0f712
- Changed the height of the image to 50 pixels and made the background white. · 4de7f9f2
  jensj authored Sep 04, 2009
  
  4de7f9f2
- Prepare for new GPAW-text format for non-orthorhombic cells. · 1e169530
  jensj authored Sep 04, 2009
  
  1e169530
Sep 03, 2009
- Don't fail on NotAvailable exception. · b73e82a1
  jensj authored Sep 03, 2009
  
  b73e82a1
Sep 02, 2009
- Check all quantities individually. · 570c561c
  jensj authored Sep 02, 2009
  
  570c561c
- Not all calculators can calculate forces (GPAW with EXX). · 6c9b1510
  jensj authored Sep 02, 2009
  
  6c9b1510
- Slight cleanup of syntax in FIRE optimizer · 52cd80ed
  carstenr authored Sep 02, 2009
  
  52cd80ed
- Simple replay_trajectory test added. · a3c8d6a9
  jensj authored Sep 02, 2009
  
  a3c8d6a9
- LBFGS optimizer acts strange for this system. Use BFGS. · dc5de4e6
  jensj authored Sep 02, 2009
  
  dc5de4e6
- Remove deprecation warning from Python 2.6. · a07bbce3
  jensj authored Sep 02, 2009
  
  a07bbce3
Sep 01, 2009
- reflect recent changes in trajectory: we really need a common calculator class... · 1b61cebe
  dulak authored Sep 01, 2009
  1b61cebe
- Tell trajectory to write explicitely. · 9e53e6df
  miwalter authored Sep 01, 2009
  
  9e53e6df
- Only test ase-gui in COCu111.py which runs as the last test. · d7d88b0e
  jensj authored Sep 01, 2009
  
  d7d88b0e
- Raise on bad input strings. · 21978178
  jensj authored Sep 01, 2009
  
  21978178
- Reverting changeset 1082 as this caused our COCu111.py test to never finish. · a9ad400e
  jensj authored Sep 01, 2009
  
  a9ad400e
- First image is no longer written - adjust test. · ff3a34bc
  jensj authored Sep 01, 2009
  
  ff3a34bc
Aug 31, 2009
- Give a hint how to remove constraints. · 8721373b
  miwalter authored Aug 31, 2009
  
  8721373b
- ups. indention mistake · 02552cea
  strange authored Aug 31, 2009
  
  02552cea
- fixed distance bug · 81487f93
  strange authored Aug 31, 2009
  
  81487f93
Aug 28, 2009
- Implement calculation_required, get_stress methods for VASP, cleanup · 2e2ac629
  jblomqvist authored Aug 28, 2009
  
  2e2ac629
- Small update to the VASP documentation. · ad9f9d48
  bjork authored Aug 28, 2009
  
  ad9f9d48
Aug 27, 2009
- Remove option causing duplicate initial images · 708173d9
  jblomqvist authored Aug 27, 2009
  
  708173d9
- do not call a nonexisting calculator · 106e8639
  miwalter authored Aug 27, 2009
  
  106e8639
- read full trajectory · d3035874
  miwalter authored Aug 27, 2009
  
  d3035874
- SingleCalculatorNEB.read() improved and tested · 0d904bfa
  miwalter authored Aug 27, 2009
  
  0d904bfa
- SingleCalculatorNEB test added · f7f91a62
  miwalter authored Aug 27, 2009
  
  f7f91a62
Aug 26, 2009
- Magmoms is also an allowed quantity. · fc01752c
  jblomqvist authored Aug 26, 2009
  
  fc01752c
Aug 24, 2009
- forces in elk · 4b05e068
  dulak authored Aug 24, 2009
  
  4b05e068
- MDlogger now supports parallel simulations. · 558bf0e3
  schiotz authored Aug 24, 2009
  
  558bf0e3
- Flushing the log file upon shutdown caused problems with the test · 1d8d6701
  schiotz authored Aug 24, 2009
  1d8d6701
- Implemented a logging facility for molecular dynamics. · 3246a583
  schiotz authored Aug 24, 2009
  3246a583
- Allow keyword "ortho" for a single direction in cubic crystals. · 7e9c4712
  schiotz authored Aug 24, 2009
  
  7e9c4712
Aug 21, 2009
- FHI-aims geometry files: Automatically write out unit cell vectors in directions where pbc=True. · 3e3792f2
  bjork authored Aug 21, 2009
  
  3e3792f2
- fix the bug of Ho · 9b3fb2d9
  tjiang authored Aug 21, 2009
  
  9b3fb2d9
Aug 13, 2009
- Enable refine on a certain region only. · 6d0bbd6a
  miwalter authored Aug 13, 2009
  
  6d0bbd6a
Aug 12, 2009
- SingleCalculatorNEB can be defined by a trajectory directly and refined with a simple interface. · b878e4b5
  miwalter authored Aug 12, 2009
  
  b878e4b5
Aug 07, 2009
- Make a reference to saving_graphics · f90b6afd
  carstenr authored Aug 07, 2009
  
  f90b6afd
- Update the saving_graphics tutorial · 3fcda19d
  carstenr authored Aug 07, 2009
  
  3fcda19d
- Ups. npy was changed to np in the meantime · 65e29a32
  carstenr authored Aug 07, 2009
  
  65e29a32