Commits · master · dakkki / Dalton Project · GitLab

Aug 20, 2020
- Use basis in work directory if it exists · 26d208dd
  Jógvan Magnus Haugaard Olsen authored Aug 20, 2020
  
  26d208dd
Aug 03, 2020
- Add interface to PyFraME · 67760f25
  Jógvan Magnus Haugaard Olsen authored Jul 31, 2020
  
  67760f25
Jul 31, 2020
- Use full pylsdalton package name · b1de4a30
  Jógvan Magnus Haugaard Olsen authored Jul 31, 2020
  
  b1de4a30
- Use existing basis in work directory · c3b33241
  Jógvan Magnus Haugaard Olsen authored Jul 31, 2020
  
  c3b33241
Jul 27, 2020
- Extract molecular gradients from LSDalton output · 7bc73dfc
  Jógvan Magnus Haugaard Olsen authored Jul 24, 2020
  
  7bc73dfc
Jul 21, 2020
- Fix reading of energy from Dalton output · d1630f10
  Erik Kjellgren authored Jul 21, 2020
  
  d1630f10
- Update dependencies · a56f2223
  Jógvan Magnus Haugaard Olsen authored Jul 20, 2020
  
  a56f2223
Jul 08, 2020
- Removed unused functions · f22973f6
  Erik Kjellgren authored Jul 08, 2020
  
  f22973f6
Jul 03, 2020
- Add FCKTRA for Dalton calculations that can use it · d373e24a
  Erik Kjellgren authored Jul 03, 2020 and Jógvan Magnus Haugaard Olsen committed Jul 03, 2020
  
  d373e24a
Jun 25, 2020
- Add CIsrDFT and cleanup Dalton input processing · 639ac901
  Erik Kjellgren authored Jun 25, 2020 and Jógvan Magnus Haugaard Olsen committed Jun 25, 2020
  
  639ac901
- scf_threshold now also changes threshold for mcscf · 5a9b29eb
  Erik Kjellgren authored Jun 25, 2020
  
  5a9b29eb
May 29, 2020
- Use consistent line-length limit · 9cc73bed
  Jógvan Magnus Haugaard Olsen authored May 29, 2020
  
  9cc73bed
- Update dependencies · 5a7b7bb2
  Jógvan Magnus Haugaard Olsen authored May 29, 2020
  5a7b7bb2
May 11, 2020
- Fix IR intensities · 8ef03c47
  Jógvan Magnus Haugaard Olsen authored May 11, 2020
  
  8ef03c47
Apr 27, 2020
- Implement taskfarming capability · 8fa25c41
  Jógvan Magnus Haugaard Olsen authored Apr 20, 2020
  
  8fa25c41
- Add IR/Raman tutorial · 5172bec8
  Karen Oda Hjorth Minde Dundas authored Apr 27, 2020 and Jógvan Magnus Haugaard Olsen committed Apr 27, 2020
  
  5172bec8
Apr 18, 2020
- Use temp directory for tests instead of manual cleanup · d3fad985
  Jógvan Magnus Haugaard Olsen authored Apr 17, 2020
  
  d3fad985
Apr 16, 2020
- Tune compute settings · 7bf82ec6
  Jógvan Magnus Haugaard Olsen authored Apr 16, 2020
  7bf82ec6
- Rename tutorial files · 0280d047
  Jógvan Magnus Haugaard Olsen authored Apr 16, 2020
  
  0280d047
Apr 14, 2020
- Enable OpenMP and MPI parallel calculations · 1e38bbf2
  Jógvan Magnus Haugaard Olsen authored Apr 09, 2020
  
  1e38bbf2
Apr 08, 2020
- Fix CVS tutorial and allow cvseparation type List[int] · 30ae411a
  Jógvan Magnus Haugaard Olsen authored Apr 07, 2020
  
  30ae411a
- Set version to 0.1a0 · 00520bd4
  Jógvan Magnus Haugaard Olsen authored Apr 06, 2020
  
  00520bd4
- Prepare Molecule class for more input file types · 6c66f130
  Jógvan Magnus Haugaard Olsen authored Apr 04, 2020
  
  6c66f130
- Refactor Dalton/LSDalton compute() implementations · c47509d4
  Jógvan Magnus Haugaard Olsen authored Apr 04, 2020
  
  c47509d4
Apr 04, 2020
- Improve clarity of OutputParser implementations · 9f1e613e
  Jógvan Magnus Haugaard Olsen authored Apr 04, 2020
  
  9f1e613e
Apr 02, 2020
- Use more reasonable version pinning · 62e41da9
  Jógvan Magnus Haugaard Olsen authored Apr 02, 2020
  
  62e41da9
Mar 26, 2020
- Rename DF option and XC energy and matrix function · 4219a41f
  Jógvan Magnus Haugaard Olsen authored Mar 26, 2020 and Peter Reinholdt committed Mar 26, 2020
  
  4219a41f
Mar 21, 2020
- Fix IR/Raman and cleanup · 307d7d3e
  Jógvan Magnus Haugaard Olsen authored Mar 21, 2020 and Peter Reinholdt committed Mar 21, 2020
  
  307d7d3e
Mar 19, 2020
- Add excitation energies via CC response incl optional CVS · 6d7a08dd
  Janusz Cukras authored Mar 19, 2020 and Jógvan Magnus Haugaard Olsen committed Mar 19, 2020
  
  6d7a08dd
- Use basis sets from basis set exchange · 9b1ae526
  Peter Reinholdt authored Mar 19, 2020 and Erik Kjellgren committed Mar 19, 2020
  
  9b1ae526
Mar 12, 2020
- Add Windows job · ad31226a
  Jógvan Magnus Haugaard Olsen authored Mar 12, 2020 and Peter Reinholdt committed Mar 12, 2020
  
  ad31226a
Mar 11, 2020
- Use numpy.testing.assert_allclose instead of assert numpy.allclose · 3667490a
  Erik Kjellgren authored Mar 11, 2020 and Jógvan Magnus Haugaard Olsen committed Mar 11, 2020
  
  3667490a
- Add Hartree-Fock-like exchange for srDFT · be98b88b
  Erik Kjellgren authored Mar 11, 2020 and Jógvan Magnus Haugaard Olsen committed Mar 11, 2020
  
  be98b88b
- Reset codecov token and add flags · 98398184
  Jógvan Magnus Haugaard Olsen authored Mar 11, 2020 and Peter Reinholdt committed Mar 11, 2020
  
  98398184
Mar 10, 2020
- Remove OutputParser warning for non-existent files · 9d92d9df
  Jógvan Magnus Haugaard Olsen authored Mar 10, 2020
  
  9d92d9df
- Add IR and Raman functionality · d0b2baf6
  Karen Oda Hjorth Minde Dundas authored Mar 10, 2020 and Peter Reinholdt committed Mar 10, 2020
  
  d0b2baf6
Mar 09, 2020
- Use Docker image from DP Docker project · 1debd225
  Jógvan Magnus Haugaard Olsen authored Mar 09, 2020
  
  1debd225
- Update constants to CODATA2018 · 41486460
  Peter Reinholdt authored Mar 09, 2020 and Jógvan Magnus Haugaard Olsen committed Mar 09, 2020
  
  41486460
Mar 04, 2020
- Simple error checking when using subprocess run · fd7597a9
  Jógvan Magnus Haugaard Olsen authored Mar 04, 2020
  
  fd7597a9
- Add dipole, polarizability, and first hyperpolarizability from Dalton · ee9d55bd
  Peter Reinholdt authored Mar 04, 2020 and Jógvan Magnus Haugaard Olsen committed Mar 04, 2020
  
  ee9d55bd