Commits · 3.5.0 · keceli / ase · GitLab

Apr 13, 2011
- Version 3.5.0 · f9583d11
  jensj authored Apr 13, 2011
  
  View commits for tag 3.5.0 3.5.0
  
  f9583d11
Apr 12, 2011
- Add Gabriele Penazzi's gen io-format. · 72869ab2
  jensj authored Apr 12, 2011
  
  72869ab2
- Preserve tags when doing calculations in the GUI. · 643ee44f
  schiotz authored Apr 12, 2011
  
  643ee44f
- ase.gui now supports that tags may vary along a trajectory. · 136bbe42
  schiotz authored Apr 12, 2011
  136bbe42
- Bug fix when reading bundle-trajectories with energies. · 10e3231f
  schiotz authored Apr 12, 2011
  
  10e3231f
- New variant of NPTBerendsen, allowing the simulation cell to change · d29db622
  schiotz authored Apr 12, 2011
  d29db622
Apr 08, 2011
- Add LAMMPS logo. · fa992c84
  jensj authored Apr 08, 2011
  
  fa992c84
Apr 05, 2011
- remove ability to change values in ase.data and add possible atomic radius... · d023ab4a
  hanke authored Apr 05, 2011
  d023ab4a
- FIX: ase.calculators.lammps, forgot to call self.update in get_stress · ada21dfd
  slabanja authored Apr 05, 2011
  
  ada21dfd
- ase.calculators.lammps: Added get_stress, contributed by Martin Petisme · 5b49b0b2
  slabanja authored Apr 05, 2011
  
  5b49b0b2
- ase.calculators.lammps. Generalized the log-parsing to handle all thermo_style-printed values. · 3f4e0a05
  slabanja authored Apr 05, 2011
  
  3f4e0a05
Apr 04, 2011
- ase.gui.execute: allow modification of atomic radii and of color rgb values... · 4c6f1a83
  hanke authored Apr 04, 2011
  4c6f1a83
Apr 01, 2011
- Remove unused imports · a9df19e1
  jblomqvist authored Apr 01, 2011
  
  a9df19e1
- Avoid race condition between testing for file existence and creating. · 4d209959
  jblomqvist authored Apr 01, 2011
  4d209959
- ase.gui: use custom colours also for rendering · d8423f54
  hanke authored Apr 01, 2011
  
  d8423f54
Mar 31, 2011
- Bug fix: Lattice modules did not accept a list of atomic numbers, only lists of symbols. · 4357febf
  schiotz authored Mar 31, 2011
  4357febf
- vasp calculator: proper error catch for reading CHGCAR files · 942e1135
  hanke authored Mar 31, 2011
  
  942e1135
Mar 30, 2011
- ase.gui.execute: small bugfix for proper coloring · 1d27f0d9
  hanke authored Mar 30, 2011
  
  1d27f0d9
- ase.io.vasp: consistently account for change in order of energy and... · b85cb9cb
  hanke authored Mar 30, 2011
  b85cb9cb
- simplified access to s22x5 data · b869aa15
  jesswe authored Mar 30, 2011
  
  b869aa15
- clean up of energy-offset correction · cef25bcd
  jesswe authored Mar 30, 2011
  
  cef25bcd
- removed numpy import · add3cc1a
  jesswe authored Mar 30, 2011
  
  add3cc1a
- added get_s22x5_id convenience function and a list of all s22x5 systems · 516d5a58
  jesswe authored Mar 30, 2011
  
  516d5a58
Mar 29, 2011
- ase.calculators.lammps: Add specorder option to allow for finer control of... · 7b168ac7
  slabanja authored Mar 29, 2011
  7b168ac7
- calculators.lammps fixes by Jörg Meyer · 4dd4e93c
  slabanja authored Mar 29, 2011
  
  4dd4e93c
- calculators.lammps: implemented keep_alive · 13758bc2
  slabanja authored Mar 29, 2011
  
  13758bc2
- calculator.lammps: env var LAMMPS_COMMAND accepts also a cmd-line (not only a... · 6afd596e
  slabanja authored Mar 29, 2011
  6afd596e
Mar 28, 2011
- fixed the bug that self.func returns old energy when using gpaw as calculator · f39ff955
  tjiang authored Mar 28, 2011
  
  f39ff955
Mar 26, 2011
- convince ase.calculators.vasp to export default magnetic moments in input... · e5e8eed5
  hanke authored Mar 26, 2011
  e5e8eed5
Mar 25, 2011
- ase.render.pov: intermediate texture less specular; ase.gui.execute: more... · dea63722
  hanke authored Mar 25, 2011
  dea63722
- Fix bad ReST (and remove some bad whitespace). · 3a7b470a
  jensj authored Mar 25, 2011
  
  3a7b470a
Mar 24, 2011
- only consider nbands when making initialguess for wannier functions · 302faf98
  strange authored Mar 24, 2011
  
  302faf98
- added alternative more robust initial guess method · 19eb0e6d
  strange authored Mar 24, 2011
  
  19eb0e6d
- Minor code cleanup of lattice/spacegroup/spacegroup.py and added · 186195e7
  jesperf authored Mar 24, 2011
  186195e7
- Fixed problem with geometry.py hanging · 96a4d233
  jesperf authored Mar 24, 2011
  
  96a4d233
- Try to load the pickle file instead of just checking if it's there. This will... · 084f79b0
  miwalter authored Mar 24, 2011
  084f79b0
- Add --python option to produce Python script. · 117173c3
  jensj authored Mar 24, 2011
  
  117173c3
Mar 23, 2011
- GUI save method automatically write to VASP format if filename contains POSCAR or CONTCAR. · 9f2a7d56
  bjork authored Mar 23, 2011
  
  9f2a7d56
- Fix interpolation of hamiltonian. · 6b385c09
  jensj authored Mar 23, 2011
  
  6b385c09
- Added new argument to utils.geometry.cut() to give a better control over · 65372817
  jesperf authored Mar 23, 2011
  65372817