Commits · master · Peter Reinholdt / DaltonProject · GitLab

Nov 01, 2019
- Adds geometry optimization through LSDalton · 1703ec8a
  Simen Sommerfelt Reine authored Nov 01, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 01, 2019
  
  1703ec8a
- Add codecov settings file · b7a17c6e
  Jógvan Magnus Haugaard Olsen authored Nov 01, 2019
  
  b7a17c6e
Oct 28, 2019
- Expand QCMethod tests · 9e836d37
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  9e836d37
- Expand Property tests · 41343057
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  41343057
- Add Python 3.8 to CI · 8dc74c4e
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  8dc74c4e
- Fully test Molecule · eea13fee
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  eea13fee
- Test for QCProgram class · 60221cad
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  60221cad
- Remove abstract class · 6ee9e66c
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  6ee9e66c
- Use new compute also for LSDalton plus lots of small changes · 3a148207
  Jógvan Magnus Haugaard Olsen authored Oct 28, 2019
  
  3a148207
Oct 27, 2019
- Implement new compute and postprocess · d0bb0c83
  Jógvan Magnus Haugaard Olsen authored Oct 27, 2019
  
  d0bb0c83
- Adjust QCMethod and Property classes · ebbf223c
  Jógvan Magnus Haugaard Olsen authored Oct 27, 2019
  
  ebbf223c
Oct 24, 2019
- Adjust QCMethod (but needs further changes) · 3de8fd9c
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  3de8fd9c
- Add Property class · b9078c3f
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  b9078c3f
- Adjust Molecule class · cb0c2916
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  cb0c2916
- Rename atom names to atom labels · fa4eb8db
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  fa4eb8db
- Extend Basis class to allow dicts · c792b39c
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  c792b39c
- Refactor the base classes · bd53c13a
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  bd53c13a
- Minor refinements of lsdalton.py · db6120e7
  Simen Sommerfelt Reine authored Oct 24, 2019
  
  db6120e7
- Adds lsdalton test · de8ba5a0
  Simen Sommerfelt Reine authored Oct 24, 2019
  
  de8ba5a0
- Minor change in example script · 33259bb4
  Simen Sommerfelt Reine authored Oct 24, 2019
  
  33259bb4
- Merge branch 'master' of https://gitlab.com/DaltonProject/daltonproject · addcf616
  Simen Sommerfelt Reine authored Oct 24, 2019
  
  addcf616
- A few fixes, and refines the script/lsdalton.py · abf4ab48
  Simen Sommerfelt Reine authored Oct 24, 2019
  
  abf4ab48
- fixup · 98c010c2
  Olav Vahtras authored Oct 24, 2019
  
  98c010c2
- Merge branch 'master' of gitlab.com:DaltonProject/daltonproject · 47889e25
  Olav Vahtras authored Oct 24, 2019
  
  47889e25
- update dalton test case · af3998e8
  Olav Vahtras authored Oct 24, 2019
  
  af3998e8
- update reqs · 1f419d32
  Olav Vahtras authored Oct 24, 2019
  
  1f419d32
- Reduce coverage requirement · 29b2d488
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  29b2d488
- Adds test_model · 5dd9ca8b
  Simen Sommerfelt Reine authored Oct 24, 2019
  
  5dd9ca8b
- Add PYTHONPATH in CI config · 36634311
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  36634311
- Adjust CI settings · 2112d011
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  2112d011
- Add Molecule class · f412909b
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  f412909b
- Correct errors from previous changes to classes · 65d57538
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  65d57538
- Adjust Basis class · e3e40d4e
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  e3e40d4e
- Adjust Model object plus some reformatting · af946798
  Jógvan Magnus Haugaard Olsen authored Oct 24, 2019
  
  af946798
Oct 23, 2019
- Fix coverage setup · 79af233e
  Jógvan Magnus Haugaard Olsen authored Oct 23, 2019
  
  79af233e
- Merge branch 'master' of https://gitlab.com/DaltonProject/daltonproject · ff5bca61
  Simen Sommerfelt Reine authored Oct 23, 2019
  
  ff5bca61
- Adds missing basis.py · 7f58189c
  Simen Sommerfelt Reine authored Oct 23, 2019
  
  7f58189c
- Add .gitlab-ci.yml · 4ded0feb
  Jógvan Magnus Haugaard Olsen authored Oct 23, 2019
  
  4ded0feb
- Renames to avoid conflicts · c6dd9c51
  Jógvan Magnus Haugaard Olsen authored Oct 23, 2019
  
  c6dd9c51
- Adds basis object · 25db7140
  Simen Sommerfelt Reine authored Oct 23, 2019
  
  25db7140