Commits · 3.4.1 · Jason Maldonis / ase · GitLab

Aug 11, 2010
- Wrong version number. · 997987c6
  jensj authored Aug 11, 2010
  
  View commits for tag 3.4.1 3.4.1
  
  997987c6
- Version 3.4.1 (summerschool 2010) · 5d4972c0
  jensj authored Aug 11, 2010
  
  5d4972c0
- Fixed missing convertion to int reported by Jens Strabo Hummelshøj in · e077cbff
  jesperf authored Aug 11, 2010
  e077cbff
- Autodoc molecule() function so that we can refer to it from other places in the documentation. · c7c33272
  jensj authored Aug 11, 2010
  
  c7c33272
Aug 10, 2010
- Buglet: The Open dialog would try to open a file even if cancel was pressed. · 48fac9d7
  schiotz authored Aug 10, 2010
  48fac9d7
Aug 09, 2010
- Bug fix: I had broken saving in most cases. Thanks to Felix Hanke for · 6bd7aa44
  schiotz authored Aug 09, 2010
  6bd7aa44
Aug 06, 2010
- Changed the ag File/Save dialog, so that choosing a file type actually · 2b7f51eb
  schiotz authored Aug 06, 2010
  2b7f51eb
Aug 04, 2010
- Fixed bug in restart_load method and removed the duplicate of number_of_bands method. · 2aa3b775
  bjork authored Aug 04, 2010
  
  2aa3b775
Aug 02, 2010
- Fix some text. · 413a748c
  schiotz authored Aug 02, 2010
  
  413a748c
- Elastic scaling module now works. · b6f97426
  schiotz authored Aug 02, 2010
  
  b6f97426
Jul 30, 2010
- Fixed bug caused when reading aims output file from several restarted MD calculations. · 2a4997bd
  bjork authored Jul 30, 2010
  
  2a4997bd
Jul 29, 2010
- Fixed a bug in Atoms.rotate() such that it does the right thing even · 7c1f3530
  jesperf authored Jul 29, 2010
  7c1f3530
Jul 26, 2010
- missing spaces from last commit · 0d6cb503
  hanke authored Jul 26, 2010
  
  0d6cb503
- ase.gui.graphs now plots MD temperatures · 072e0eb6
  hanke authored Jul 26, 2010
  
  072e0eb6
Jul 23, 2010
- fix off-by-one error in reading FHI-aims molecular dynamics output. · 1bc20865
  hanke authored Jul 23, 2010
  
  1bc20865
Jul 14, 2010
- Reading sdf format. · fb56e18d
  miwalter authored Jul 14, 2010
  
  fb56e18d
Jul 13, 2010
- Improved get_bandpath() function to give correct number of points and correct... · 31d14f3f
  jensj authored Jul 13, 2010
  31d14f3f
Jul 08, 2010
- Format fix · 8054aef8
  hanke authored Jul 08, 2010
  
  8054aef8
Jul 07, 2010
- added psp as valid input · 99349007
  jkitchin authored Jul 07, 2010
  
  99349007
- added valid psp function · 6b18b8be
  jkitchin authored Jul 07, 2010
  
  6b18b8be
- fixed error in set_psp where a new psp could not be defined if it didn't already exist · 90209346
  jkitchin authored Jul 07, 2010
  
  90209346
- minor fixes to vasp & aims calculators · 1cf1ea0b
  hanke authored Jul 07, 2010
  
  1cf1ea0b
Jul 06, 2010
- Bug fix: The pygtk get_sensitive() method only exist in newer versions · cbd8b542
  schiotz authored Jul 06, 2010
  cbd8b542
- First try at a homogeneous deformation / elastic constants module · 17e78c41
  schiotz authored Jul 06, 2010
  17e78c41
Jul 05, 2010
- Fixed minor big in Vasp interface. · 577d7de2
  bjork authored Jul 05, 2010
  
  577d7de2
Jul 02, 2010
- Added documentation for thermochemistry module. · 302b5ccc
  anpet authored Jul 02, 2010
  
  302b5ccc
- Cleaned up input handling. · cde6835d
  anpet authored Jul 02, 2010
  
  cde6835d
Jul 01, 2010
- FHI-aims i/o: update reading of MD output to reflect latest code release; fix velocity units · fca631a3
  hanke authored Jul 01, 2010
  
  fca631a3
Jun 30, 2010
- Rename AdsorbateThermo to HarmonicThermo · 7e2112d7
  anpet authored Jun 30, 2010
  
  7e2112d7
- gui+VASP: some extra important convergence parameters are set by default and... · 38f644a5
  hanke authored Jun 30, 2010
  38f644a5
Jun 29, 2010
- Fix imports. · b58fd6ff
  jensj authored Jun 29, 2010
  
  b58fd6ff
Jun 28, 2010
- Constraints in ag: (1) bugfix - constrain correct atoms when writing geometry... · a375aa9a
  hanke authored Jun 28, 2010
  a375aa9a
Jun 25, 2010
- fixed small bug in external dynamics · e3129d8c
  jkitchin authored Jun 25, 2010
  
  e3129d8c
- fixed small bug in making directories when the basepath is '' · 162c9476
  jkitchin authored Jun 25, 2010
  
  162c9476
Jun 24, 2010
- gui graphs window: can now plot bond angles and dihedrals & save the resulting data to file · 1b56355e
  hanke authored Jun 24, 2010
  
  1b56355e
- Adding new thermochemistry module and test. · 8445e367
  anpet authored Jun 24, 2010
  
  8445e367
- Instances of Atoms have a default mass calculated from their atomic · fe3201bc
  schiotz authored Jun 24, 2010
  fe3201bc
- Added some detail in the comment strings. · 706fa217
  anpet authored Jun 24, 2010
  
  706fa217
- Fix :mol: role for LaTeX output. · c7ef21ee
  jensj authored Jun 24, 2010
  
  c7ef21ee
- VASP gui update: energy cutoff spin button and export control file button · 839fa0af
  hanke authored Jun 24, 2010
  
  839fa0af