Commits · 3.0.0 · Taku Watanabe / ase · GitLab

Nov 13, 2008
- Version 3.0.0 · 6eb9f291
  jensj authored Nov 13, 2008
  
  View commits for tag 3.0.0 3.0.0
  
  6eb9f291
- Silence warning from generation of ASE-manual.pdf. · 2e709923
  jensj authored Nov 13, 2008
  
  2e709923
- Cleaning up references to numpy · fb232aca
  jensj authored Nov 13, 2008
  
  fb232aca
Nov 12, 2008
- Added set_timestep method · c9ab9760
  schiotz authored Nov 12, 2008
  
  c9ab9760
Nov 11, 2008
- Make Vasp calculator support writing charge density in VASP CHG format. · c64ce8b4
  jblomqvist authored Nov 11, 2008
  
  c64ce8b4
- Fix typo in write_vasp when using a file object, less strict type-checking. · 44efe7d3
  jblomqvist authored Nov 11, 2008
  
  44efe7d3
- The last atomic positions in the trajectory were not written · c0040503
  jussie authored Nov 11, 2008
  
  c0040503
- The energies after each self consistent step are designed by · 4b4b94fd
  jussie authored Nov 11, 2008
  4b4b94fd
Nov 10, 2008
- Some index_shuffle fixes for constraints. · bdca5829
  jblomqvist authored Nov 10, 2008
  bdca5829
- Add docstring for Atoms.__getitem__(). · 13f05e62
  jblomqvist authored Nov 10, 2008
  
  13f05e62
Nov 09, 2008
- Make read_charge_density properly read all the steps in CHG. · 58b7696e
  jblomqvist authored Nov 09, 2008
  
  58b7696e
Nov 08, 2008
- Fix copy to return instance of correct class. · a235fe22
  jblomqvist authored Nov 08, 2008
  
  a235fe22
Nov 07, 2008
- Method to read charge density from VASP CHG/CHGCAR (early version). · 0b5fd716
  jblomqvist authored Nov 07, 2008
  
  0b5fd716
- In FixScaled, use numpy.linalg.solve rather than multiplying by inverse matrix. · 4bfa1899
  jblomqvist authored Nov 07, 2008
  
  4bfa1899
- Make Atoms.__getitem__ handle slices with constraints correctly. · 462fd139
  jblomqvist authored Nov 07, 2008
  462fd139
Nov 06, 2008
- Fixed another bug in xdat2traj class. · 34edd60a
  bjork authored Nov 06, 2008
  
  34edd60a
- Fixed bug in new xdat2traj class. · 12de2f3b
  bjork authored Nov 06, 2008
  
  12de2f3b
- Fix Atoms.copy() to also copy constraints and adsorbate_info. · 91fc7823
  jblomqvist authored Nov 06, 2008
  91fc7823
- Fixed a bug so that the atomic positions are updated when performing a ionic... · 0b7718cf
  bjork authored Nov 06, 2008
  0b7718cf
- Simplify write_potcar a bit. · 11cd71dc
  jblomqvist authored Nov 06, 2008
  
  11cd71dc
- Use os.remove instead of os.system('rm ...') · a274817b
  jblomqvist authored Nov 06, 2008
  
  a274817b
Nov 05, 2008
- More efficient projection scheme for initial wannier. · 0eac8523
  carstenr authored Nov 05, 2008
  
  0eac8523
- Fixed bug for spin-polarized calculations. · 313d123b
  bjork authored Nov 05, 2008
  
  313d123b
- Bug fix in fieldplotter: some data could cause an assert to fail. · 319be937
  schiotz authored Nov 05, 2008
  
  319be937
Nov 03, 2008
- calling povray can fail silently no more · f3261dcc
  askhl authored Nov 03, 2008
  
  f3261dcc
- Make sure all processes read the same file. · b8e88cda
  jensj authored Nov 03, 2008
  
  b8e88cda
- Corrected neighbor list bug and added a test. · 26b04094
  jensj authored Nov 03, 2008
  
  26b04094
Oct 31, 2008
- The Vasp calculator object is automatically imported when doing 'from ase import *' · 3eb50343
  bjork authored Oct 31, 2008
  
  3eb50343
- More 'intelligent' write_incar method. It's now possible to specify boolean... · 339bf749
  bjork authored Oct 31, 2008
  339bf749
- Improved doc on ase-siesta interface. · 55c63754
  carstenr authored Oct 31, 2008
  
  55c63754
- Added parameters for k-point/band decomposed charge density calculations. · b7ba8096
  bjork authored Oct 31, 2008
  
  b7ba8096
Oct 30, 2008
- Fixed read_k_point_wights method so that the weights are summed up to 1. · 0c188d6b
  bjork authored Oct 30, 2008
  
  0c188d6b
- Fixing reStructuredText errors. · ca226ab0
  jensj authored Oct 30, 2008
  
  ca226ab0
Oct 29, 2008
- Added the primiplotter and fieldplotter modules from ASE-2. · 1b70cab5
  schiotz authored Oct 29, 2008
  
  1b70cab5
Oct 27, 2008
- Allow use of magmoms keyword argument. · 2a49dc89
  jensj authored Oct 27, 2008
  
  2a49dc89
- Allow writing to stdout (use '-'). · f48c06ab
  jensj authored Oct 27, 2008
  
  f48c06ab
- Automatic build of webpages should be better now. · fa22c568
  jensj authored Oct 27, 2008
  
  fa22c568
Oct 24, 2008
- Method get_ibz_kpoints() now constructed. · 6a767ca3
  bjork authored Oct 24, 2008
  
  6a767ca3
- Cleaned up the code. · 2490a3d3
  bjork authored Oct 24, 2008
  
  2490a3d3
- Created get_k_point_weight() method for the VASP calculator. · a6c3b487
  bjork authored Oct 24, 2008
  
  a6c3b487