Commits · 3.1.0 · paptigshiyf / ase · GitLab

May 13, 2013
- Version 3.7.0 · b130788f
  jensj authored May 13, 2013
  
  View commits for tag 3.1.0 3.1.0
  
  b130788f
Mar 27, 2009
- Version 3.1.0 · 3577a2b6
  dulak authored Mar 27, 2009
  
  3577a2b6
- adding depreciation warning for set_magmom · 0346d1b4
  dulak authored Mar 27, 2009
  
  0346d1b4
Mar 26, 2009
- Undoing commit r839 · 6fbc6856
  schiotz authored Mar 26, 2009
  
  6fbc6856
- Redoing commit I just undid - it was the wrong one! · e241ada8
  schiotz authored Mar 26, 2009
  
  e241ada8
- Undoing commit r841 · b900b4eb
  schiotz authored Mar 26, 2009
  
  b900b4eb
- Bug fix: Sometimes Filter would claim it had the wrong number of atoms. · a30567df
  schiotz authored Mar 26, 2009
  
  a30567df
- Allow an Atoms object to be initialized from any object behaving like · d89fd5bc
  schiotz authored Mar 26, 2009
  d89fd5bc
- Force xyz file to close if it was opened by this module, as to not · 5d0a2dd7
  schiotz authored Mar 26, 2009
  5d0a2dd7
Mar 24, 2009
- Based on Jacapo-0.6.6 stay_alive functionality was added. Includes several bug... · 255983c3
  grabow authored Mar 24, 2009
  255983c3
- debug output removed · b37508b6
  miwalter authored Mar 24, 2009
  
  b37508b6
- recognize cube files from filemane also · 4dfc1b6a
  miwalter authored Mar 24, 2009
  
  4dfc1b6a
- pdb read test added · d3539290
  miwalter authored Mar 24, 2009
  
  d3539290
Mar 23, 2009
- Set SVN revision number in download.html instead of download.rst. · fd5288fc
  jensj authored Mar 23, 2009
  
  fd5288fc
Mar 22, 2009
- Set PYTHONPATH before building running Sphinx. · f6fcb034
  jensj authored Mar 22, 2009
  
  f6fcb034
Mar 21, 2009
- using svn role to point to svn and trac to trac - that makes difference for wget · e50aa87b
  dulak authored Mar 21, 2009
  
  e50aa87b
Mar 20, 2009
- updating sphinx description; updating conf.py · 566b3634
  dulak authored Mar 20, 2009
  
  566b3634
Mar 19, 2009
- Fixed conversion of NumPy multi-dimensional grid-data to VTK. Conversion of... · 29adb80c
  s032082 authored Mar 19, 2009
  29adb80c
Mar 18, 2009
- Updated VTK interface to import NumPy as np and use absolute imports. Glyph... · 6af11e6a
  s032082 authored Mar 18, 2009
  6af11e6a
- Use the Debye formula to simulate powder x-ray spectra · 12de139a
  miwalter authored Mar 18, 2009
  
  12de139a
Mar 17, 2009
- Faster data transfer from NumPy to VTK. Finally got the hang of passing void... · 01c2ac1f
  s032082 authored Mar 17, 2009
  01c2ac1f
- Added scripted VTK interface for easy visualization. Modular design reflects... · 195c4f22
  s032082 authored Mar 17, 2009
  195c4f22
- Corrected constraints.Filter · e56230d8
  schiotz authored Mar 17, 2009
  e56230d8
- use sphinx.ext.pngmath when available · 2d04c8d9
  dulak authored Mar 17, 2009
  
  2d04c8d9
Mar 13, 2009
- Fixed bug in write_spectra() method. · 7b8a247d
  bjork authored Mar 13, 2009
  
  7b8a247d
Mar 11, 2009
- Needs to confirm parts specific for VASP in the IR doc, remove it for now. · c839ef65
  bjork authored Mar 11, 2009
  
  c839ef65
- undo the change in qn.py · edf28158
  tjiang authored Mar 11, 2009
  
  edf28158
- lbfgs algorithm for geometry optimization · aaa66f8e
  tjiang authored Mar 11, 2009
  
  aaa66f8e
Mar 10, 2009
- Very minor syntax cleanup. · 5c9705af
  carstenr authored Mar 10, 2009
  5c9705af
Mar 09, 2009
- Typos in documention for IR class. · 1d3d0766
  bjork authored Mar 09, 2009
  
  1d3d0766
Mar 06, 2009
- Don't stop on epydoc warnings. · 03a50c48
  jensj authored Mar 06, 2009
  
  03a50c48
- Added 'Debye' to units and made use of this in infrared class. · 02d4c374
  bjork authored Mar 06, 2009
  
  02d4c374
Mar 05, 2009
- Make use of ase.units for conversion factors. · 0e16b547
  bjork authored Mar 05, 2009
  
  0e16b547
- IR documentation. · 8cc87038
  bjork authored Mar 05, 2009
  
  8cc87038
- Documentation. · 87b0bf8f
  bjork authored Mar 05, 2009
  
  87b0bf8f
Mar 04, 2009
- Read/write Atoms using the OpenBabel library, supporting an additional 90+ chemical file formats. · aa139033
  jblomqvist authored Mar 04, 2009
  
  aa139033
- Allow POSCAR or CONTCAR to occur anywhere in the filename, simplify. · 505c6f6f
  jblomqvist authored Mar 04, 2009
  
  505c6f6f
- Added method get_spectrum and cleaned up in the method write_spectra. · 997048ac
  bjork authored Mar 04, 2009
  
  997048ac
- Updated docstring and minor change for scaled method in get_center_of_mass. · 7d7b59b4
  bjork authored Mar 04, 2009
  
  7d7b59b4
- Made it possible for get_center_of_mass to return the COM in scaled... · a19d9c06
  bjork authored Mar 04, 2009
  a19d9c06