Commits · 3.3.0 · Ole Schütt / ase · GitLab

Jan 11, 2010
- Version 3.3.0 · c0c93ff3
  jensj authored Jan 11, 2010
  
  View commits for tag 3.3.0 3.3.0
  
  c0c93ff3
Jan 08, 2010
- Typo in comment · 90106764
  jblomqvist authored Jan 08, 2010
  
  90106764
- ASE interface to FLAPW code FLEUR, www.flapw.de · 3776b7d2
  jussie authored Jan 08, 2010
  
  3776b7d2
Jan 07, 2010
- structure.nanotube should set the unitcell as it does calculate it anyway · 50da8858
  s052580 authored Jan 07, 2010
  
  50da8858
- linesearch algorithm from scipy · 80c2c72d
  tjiang authored Jan 07, 2010
  
  80c2c72d
- bfgs optimizer with line search from scipy · 1d48b6e7
  tjiang authored Jan 07, 2010
  
  1d48b6e7
Jan 06, 2010
- another way of obtaining (a, c) lattice parameters · d8b4ef61
  dulak authored Jan 06, 2010
  
  d8b4ef61
Jan 05, 2010
- Read and write WIEN2k structure file. · 07c3dd3b
  jensj authored Jan 05, 2010
  
  07c3dd3b
- Don't import numpy twice with different aliases · e58d85f7
  jblomqvist authored Jan 05, 2010
  
  e58d85f7
- Fix bad reST. · f7fc9bb5
  jensj authored Jan 05, 2010
  
  f7fc9bb5
Jan 04, 2010
- a small error · 1c0707ed
  jingzhe authored Jan 04, 2010
  
  1c0707ed
- Raise NotImplementedError + remove whitespace · d84d5ec2
  s052580 authored Jan 04, 2010
  
  d84d5ec2
Jan 03, 2010
- Reintroduce try: write, except: write with fewer arguents, but this time in... · 92e21ded
  s052580 authored Jan 03, 2010
  92e21ded
Dec 31, 2009
- usage of nanotube and graphene_nanoribbon · a90b0e93
  jingzhe authored Dec 31, 2009
  
  a90b0e93
- usage of nanotube and graphene_nanoribbon · 6079b8b7
  jingzhe authored Dec 31, 2009
  
  6079b8b7
Dec 21, 2009
- added get_dipole_moment code · ea8811b4
  jkitchin authored Dec 21, 2009
  
  ea8811b4
Dec 17, 2009
- Fix buglet in ase.structure.bulk() function. · 38c3c2ef
  jensj authored Dec 17, 2009
  
  38c3c2ef
Dec 16, 2009
- Let povray plot bonds also for periodic structures. · 231ee616
  jensj authored Dec 16, 2009
  
  231ee616
- bias != 0 doesn't make sense. · a0cc6520
  jensj authored Dec 16, 2009
  
  a0cc6520
Dec 15, 2009
- Minor tweaks to PyLint resource file. Disable all non-essential reports and... · 762e8090
  s032082 authored Dec 15, 2009
  762e8090
- Change inline variable name regex and allow files of up to 2000 lines (we have... · a13b6b84
  s032082 authored Dec 15, 2009
  a13b6b84
Dec 14, 2009
- Improved coding style and updated documentation · 4087a27d
  grabow authored Dec 14, 2009
  
  4087a27d
Dec 13, 2009
- test script now uses the apply keyword · dea6d9c3
  strange authored Dec 13, 2009
  
  dea6d9c3
Dec 11, 2009
- Disable W0142,W0703,W0704 in pylintrc · 24b7a69e
  s052580 authored Dec 11, 2009
  
  24b7a69e
- Fix hcp0001() bug. · ac130892
  jensj authored Dec 11, 2009
  
  ac130892
- Allow reading from a file descriptor. · 0bbb6c3b
  jensj authored Dec 11, 2009
  
  0bbb6c3b
- Building the documentation should work also without scipy. · fe7b7123
  jensj authored Dec 11, 2009
  
  fe7b7123
- Don't reference epydoc, when the modules haven't shown up yet · c9626906
  s052580 authored Dec 11, 2009
  
  c9626906
- Fix bat reST in sciopt (hopefully) · f57c66f5
  s052580 authored Dec 11, 2009
  
  f57c66f5
Dec 10, 2009
- Add scipy optimizers to tests · 90929f78
  s052580 authored Dec 10, 2009
  
  90929f78
- Import scipy optimizers · f259f5f0
  s052580 authored Dec 10, 2009
  
  f259f5f0
- Add some sparse documentation for scipy optimizers · c20882b0
  s052580 authored Dec 10, 2009
  
  c20882b0
Dec 09, 2009
- FHI-aims calculator: write enough parameters to later enable ASE to restart... · 308b9abf
  hanke authored Dec 09, 2009
  308b9abf
- LGPL -> LGPLv3 for verbosity. · ab301195
  s052580 authored Dec 09, 2009
  
  ab301195
- Added the calculation of thermodynamic properties (Enthalpy, Entropy) based on... · a43373f3
  grabow authored Dec 09, 2009
  a43373f3
- pylint.rst was not included in any toc-tree. Jus include it in python_codingstandard.rst. · d426b41f
  jensj authored Dec 09, 2009
  
  d426b41f
Dec 08, 2009
- initial commit of script for running Dacapo in queue systems. · bb72b193
  jkitchin authored Dec 08, 2009
  
  bb72b193
- FHI-aims calculator: Improved handling of output file names and output tracking · 4411d1a7
  hanke authored Dec 08, 2009
  
  4411d1a7
- Update example to work with newest GPAW, and allow cube reader to read bader output .cube files · 5aa804c2
  carstenr authored Dec 08, 2009
  
  5aa804c2
- Add LineSearchBFGS to the tested optimizers. Improve H2 test case · 447615dc
  s052580 authored Dec 08, 2009
  
  447615dc