Commits · master · Jesper Friis / ase · GitLab

Oct 21, 2015
- Merge branch 'cubefix' into 'master' · 56879f3b
  Jens Jørgen Mortensen authored Oct 21, 2015
  56879f3b
- Missing import and wrong order of returned values for read_cube_data() · 541bb2e7
  Jens Jørgen Mortensen authored Oct 21, 2015
  
  541bb2e7
- Merge branch 'vdwelements' into 'master' · a2e88ebc
  Jens Jørgen Mortensen authored Oct 21, 2015
  a2e88ebc
- Order corrected · 17969bb5
  Michael Walter authored Oct 21, 2015
  
  17969bb5
- ENH: order corrected · f45c9756
  Michael Walter authored Oct 21, 2015
  
  f45c9756
- Merge branch 'master' of gitlab.com:mwalter/ase · 7e0eba75
  Michael Walter authored Oct 21, 2015
  
  7e0eba75
Oct 19, 2015
- Merge branch 'master' into 'master' · b26b6938
  Jens Jørgen Mortensen authored Oct 19, 2015
  b26b6938
- Updated CFG read to be able to handle both standard and extended CFG formats. · cac18dfe
  Lars Pastewka authored Oct 19, 2015
  
  cac18dfe
- Merge branch 'hookean-test' into 'master' · 147aba59
  Jens Jørgen Mortensen authored Oct 19, 2015
  147aba59
Oct 16, 2015
- Hookean constraint test documentation. · a61f4201
  Andrew Peterson authored Oct 16, 2015
  a61f4201
- Add test of Hookean constraint. · 4a0e3c22
  Andrew Peterson authored Oct 16, 2015
  4a0e3c22
- Set $PYTHONPATH · 2c9da2f9
  Jens Jørgen Mortensen authored Oct 16, 2015
  
  2c9da2f9
- Set $PATH correctly · 2bacd7f0
  Jens Jørgen Mortensen authored Oct 16, 2015
  
  2bacd7f0
- Set $PATH for CI tests · 67ad1676
  Jens Jørgen Mortensen authored Oct 16, 2015
  
  67ad1676
- Merge branch 'rattle' into 'master' · 08c76110
  Jens Jørgen Mortensen authored Oct 16, 2015
  08c76110
- Fix regression for minima-hopping. · 636ae928
  Jens Jørgen Mortensen authored Oct 16, 2015
  636ae928
- Merge branch 'add-contribute-rst' into 'master' · a7a27e48
  Jens Jørgen Mortensen authored Oct 16, 2015
  a7a27e48
Oct 15, 2015
- MAINT: Polish in contribution-guide · 2c5d6f62
  Jakob Blomquist authored Oct 15, 2015
  
  2c5d6f62
- Add contribution guide · 4fc7e536
  Jens Jørgen Mortensen authored Oct 15, 2015
  
  4fc7e536
- Run tests on MR's · ae9816d7
  Jens Jørgen Mortensen authored Oct 15, 2015
  
  ae9816d7
- Merge branch 'docs' into 'master' · 6d685f2d
  Jens Jørgen Mortensen authored Oct 15, 2015
  6d685f2d
- Polish and fix reST errors in contribution-guide · 53b1b275
  Jens Jørgen Mortensen authored Oct 15, 2015
  
  53b1b275
- Use new ase-build and ase-run commands. · 079ce3c5
  Jens Jørgen Mortensen authored Oct 15, 2015
  
  079ce3c5
- Merge branch 'add-contributing-rst' into 'master' · b6bb4031
  Jens Jørgen Mortensen authored Oct 15, 2015
  b6bb4031
- Merge branch 'nwchem-documentation' into 'master' · 239ac1ed
  Jens Jørgen Mortensen authored Oct 15, 2015
  239ac1ed
Oct 14, 2015
- Fix spelling error. · 3e37d0a0
  Andrew Peterson authored Oct 14, 2015
  
  3e37d0a0
- Update NWChem documentation. · 77e6d9d7
  Andrew Peterson authored Oct 14, 2015
  77e6d9d7
- ENH: Add developer workflow guidlines · 915aceba
  Jakob Blomquist authored Oct 14, 2015
  
  915aceba
- Use GitLab's CI · a8586ab8
  Jens Jørgen Mortensen authored Oct 14, 2015
  
  a8586ab8
- Fix minima-hopping tutorial ... · 42b0f35f
  Jens Jørgen Mortensen authored Oct 14, 2015
  
  42b0f35f
- Ignore .log file (from make html) · 9b309faa
  Jens Jørgen Mortensen authored Oct 14, 2015
  
  9b309faa
- Merge branch 'qmmmpbc' into 'master' · e82a58b6
  Jens Jørgen Mortensen authored Oct 14, 2015
  e82a58b6
- Fix Point-charge embedding for with PBC · a7b5a963
  Jens Jørgen Mortensen authored Oct 14, 2015
  
  a7b5a963
- Allow testing of TIP3P · 3131b0f1
  Jens Jørgen Mortensen authored Oct 14, 2015
  
  3131b0f1
- Merge branch 'larger' into 'master' · 5f757534
  Jens Jørgen Mortensen authored Oct 14, 2015
  5f757534
- Make graphs bigger in ase-gui · e1659ab0
  Jens Jørgen Mortensen authored Oct 14, 2015
  
  e1659ab0
Oct 13, 2015
- Merge branch 'qmmm' into 'master' · 9f3a315f
  Jens Jørgen Mortensen authored Oct 13, 2015
  9f3a315f
- Fix TIP3P forces and add test · c74608d7
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  c74608d7
- Add test of RATTLE algo with TIP3P and QMMM · eda23ea1
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  eda23ea1
- Implement RATTLE velocity Verlet for fixed bond lengths · 543df0a7
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  543df0a7