Commits · 3.4.0 · Shane Carr / ase · GitLab

Apr 23, 2010
- Update version number. This should have been done after the 3.3 release, but I forgot. · c05061e4
  jensj authored Apr 23, 2010
  
  View commits for tag 3.4.0 3.4.0
  
  c05061e4
- Version 3.4.0 · ea1e9229
  jensj authored Apr 23, 2010
  
  ea1e9229
- Fix get_scaled_positions() method. Could sometimes return 1.0 instead of 0.0. · 658504bc
  jensj authored Apr 23, 2010
  
  658504bc
- Fix inconsistent use of tabs and spaces in indentation, and remove recently... · 96daa7c7
  jensj authored Apr 23, 2010
  96daa7c7
Apr 22, 2010
- (1) reading an aims output originally written by ASE now returns an atoms... · aa873ea8
  hanke authored Apr 22, 2010
  aa873ea8
- improve english in documentation of last commit. · c9ed3323
  hanke authored Apr 22, 2010
  
  c9ed3323
- Full implementation & documentation of FHI-aims call through associated shell variables. · 2b91aab8
  hanke authored Apr 22, 2010
  
  2b91aab8
- Fixed typo. · f2a2ed1c
  bjork authored Apr 22, 2010
  
  f2a2ed1c
- Added support to write VASP geometry input files to gui. · 94f42bca
  bjork authored Apr 22, 2010
  
  94f42bca
- Added support to write FHI-aims geometry input files to gui. · 724811ee
  bjork authored Apr 22, 2010
  
  724811ee
- Use new optimizer name everywhere. · 40e3ddd6
  jensj authored Apr 22, 2010
  
  40e3ddd6
- Periodic boundary conditions along the length of the nanotubes. · 8bbd2cc5
  schiotz authored Apr 22, 2010
  
  8bbd2cc5
- fixed bug wehre the _frame was not set when reading a netcdffile, and when the... · 11105ce3
  jkitchin authored Apr 22, 2010
  11105ce3
- Do not zap windows when atoms are changed, notify them and let them adapt · 9bbd4ddf
  schiotz authored Apr 22, 2010
  9bbd4ddf
- ASE is now using LGPLv2.1+ · 7801f8be
  jensj authored Apr 22, 2010
  
  7801f8be
- import os in ag, so file->new works · a7b6774d
  s052580 authored Apr 22, 2010
  
  a7b6774d
Apr 21, 2010
- Move misplaced cancel button. · 619e4ca6
  schiotz authored Apr 21, 2010
  
  619e4ca6
- Should also work with the older PyGTK on Niflheim. · fe87c43e
  schiotz authored Apr 21, 2010
  
  fe87c43e
- Energy minimization tool in the ASE GUI. · d5a07d0b
  schiotz authored Apr 21, 2010
  
  d5a07d0b
- Recent changes 1554 and 1546 conflicted, resulting in unloadable ASE. · f88edbf0
  schiotz authored Apr 21, 2010
  
  f88edbf0
- Modify name of LBFGSLinesearch to adapt to convention · ea899d9a
  tjiang authored Apr 21, 2010
  
  ea899d9a
- Now LineSearchLBFGS is Limited memory BFGS with line search that fulfills Wolff conditions · 47c45af2
  tjiang authored Apr 21, 2010
  
  47c45af2
- remove the creation of an empty eign.log · 9567f528
  tjiang authored Apr 21, 2010
  
  9567f528
- clean up the code · dbb842a4
  tjiang authored Apr 21, 2010
  
  dbb842a4
- Use basis='szp(dzp)'. · 2d866131
  jensj authored Apr 21, 2010
  
  2d866131
- clean up the code · c2d4220b
  tjiang authored Apr 21, 2010
  
  c2d4220b
- It is really Cu, not Ru. Sorry · 152aabc6
  s052580 authored Apr 21, 2010
  
  152aabc6
Apr 20, 2010
- Install also ase.optimize.test module. · 5e1d58a0
  jensj authored Apr 20, 2010
  
  5e1d58a0
- Clean up optimizer tests · e6ebd644
  s052580 authored Apr 20, 2010
  
  e6ebd644
- Also run this test · 0c12c865
  s052580 authored Apr 20, 2010
  
  0c12c865
- Add another gpaw test · d92c39e4
  s052580 authored Apr 20, 2010
  
  d92c39e4
- Move around some optimizer tests · 2163a2c5
  s052580 authored Apr 20, 2010
  
  2163a2c5
Apr 19, 2010
- improve stability of dihedral angle display in gui and ensure that it is... · 1c896ec3
  hanke authored Apr 19, 2010
  1c896ec3
- The gui now measures dihedral angles if four atoms are selected, the result... · f38b958d
  hanke authored Apr 19, 2010
  f38b958d
Apr 16, 2010
- enabled rotations, translations via gui · 66a6e383
  kleis authored Apr 16, 2010
  
  66a6e383
- Fix imports. · 9ea8e9fc
  jensj authored Apr 16, 2010
  
  9ea8e9fc
Apr 15, 2010
- change default alpha value · 18e131cc
  tjiang authored Apr 15, 2010
  
  18e131cc
- add new line search · fa2cf58e
  tjiang authored Apr 15, 2010
  
  fa2cf58e
- Getting ready for deprecation of "from ase import *". · 91e9409f
  jensj authored Apr 15, 2010
  
  91e9409f
- typo · 270f1ad3
  miwalter authored Apr 15, 2010
  
  270f1ad3