Commits · master · Kuang-Yu Sameul Chang / ase · GitLab

Oct 14, 2015
- 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
- Don't apply constraints to forces when doing MD · d92ab6c9
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  d92ab6c9
- Fix cli item argument for python -m ase.io.aff.py command · 4faaa15b
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  4faaa15b
- Only write constraints if they can all be written · 86eb23b5
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  86eb23b5
- Merge branch 'master' into 'master' · c74fae57
  Jens Jørgen Mortensen authored Oct 13, 2015
  c74fae57
- Change intro · 55d012f6
  Jens Jørgen Mortensen authored Oct 13, 2015
  
  55d012f6
- [BUG] Restored functionality to identify and open FHIaims geometry files by file extension (*.in) · f7208ddc
  Christoph Schober authored Oct 13, 2015
  
  f7208ddc
- Merge branch 'neighbor' into 'master' · f6d7c2d3
  Jens Jørgen Mortensen authored Oct 13, 2015
  f6d7c2d3
Oct 12, 2015
- Merge branch 'qmmm' into 'master' · 99d62150
  Jens Jørgen Mortensen authored Oct 12, 2015
  99d62150
- Typo in TIP3P-cutoff error message · 7814b1f2
  Jens Jørgen Mortensen authored Oct 12, 2015
  
  7814b1f2
- Better error message for wrong number of cutoffs. · a53c5e90
  Jens Jørgen Mortensen authored Oct 12, 2015
  
  a53c5e90
- Fix small PBC-buglet · 479865da
  Jens Jørgen Mortensen authored Oct 12, 2015
  
  479865da
- Merge branch 'md-documentation' into 'master' · 23492d73
  Jens Jørgen Mortensen authored Oct 12, 2015
  23492d73
Oct 09, 2015
- Update molecular dynamics documentation. · 1df82c23
  Andrew Peterson authored Oct 09, 2015
  1df82c23
- Don't import matplotlib in tests · 118c1cdc
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  118c1cdc
- Merge branch 'qmmm' into 'master' · e1fb7f65
  Jens Jørgen Mortensen authored Oct 09, 2015
  e1fb7f65
- typo · 3c3c3597
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  3c3c3597
- Documentation for QMMM · 6ea064dc
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  6ea064dc
- typos · 19ab0b4d
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  19ab0b4d
- Docstrings and better names · 0507f1bb
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  0507f1bb
- Special case for TIP3P name · c0a0b8fb
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  c0a0b8fb
- Add asserts to water-dimer test · a6e4bc65
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  a6e4bc65
- Merge branch 'master' into qmmm · c3d50025
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  c3d50025
- Pass parameters to embed() method · b9726566
  Jens Jørgen Mortensen authored Oct 09, 2015
  
  b9726566
Oct 08, 2015
- Merge branch 'mergereqs' into 'master' · 61003596
  Jens Jørgen Mortensen authored Oct 08, 2015
  61003596
- Octopus still writes xsf files in the wrong units in the newest stable version... · dcdc376a
  Ask Hjorth Larsen authored Oct 08, 2015
  dcdc376a
- Merge branch 'lockfix' into 'master' · d597d51a
  Jens Jørgen Mortensen authored Oct 08, 2015
  d597d51a
- Except only EEXIST and raise all others · 5d7b3f74
  Jens Jørgen Mortensen authored Oct 08, 2015
  
  5d7b3f74
- Merge branch 'master' into 'master' · a104c98c
  Jens Jørgen Mortensen authored Oct 08, 2015
  a104c98c
Oct 07, 2015
- Fix a spelling error. · 9849e00a
  Rasmus K authored Oct 07, 2015
  
  9849e00a
- Merge branch 'lockfix' into 'master' · a480446f
  Jens Jørgen Mortensen authored Oct 07, 2015
  a480446f
- No need to lock the database when counting rows · 9c61ce0a
  Jens Jørgen Mortensen authored Oct 07, 2015
  
  9c61ce0a