Commits · master · Roberto Di Remigio / DaltonProject · GitLab

Jan 21, 2020
- Fix bug when writing a molecule with symmetry · 60c8301d
  Erik Kjellgren authored Jan 21, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 21, 2020
  
  60c8301d
- Use QCElemental for periodic table and physical constants · 081beabb
  Peter Reinholdt authored Jan 21, 2020 and Erik Kjellgren committed Jan 21, 2020
  
  081beabb
- Fix bug in symmetry · 9c7a9aca
  Erik Kjellgren authored Jan 21, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 21, 2020
  
  9c7a9aca
- Add mypy static type-checking to pre-commit and CI · d8dda3e0
  Erik Kjellgren authored Jan 21, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 21, 2020
  
  d8dda3e0
Jan 19, 2020
- Use shared_datadir fixture in tests · cc779aed
  Roberto Di Remigio authored Jan 19, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 19, 2020
  cc779aed
Jan 16, 2020
- Enable calculation of dipole and polarizability gradients · 755473ab
  Karen Oda Hjorth Minde Dundas authored Jan 16, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 16, 2020
  
  755473ab
Jan 08, 2020
- Update coverage settings · 8e0355d7
  Jógvan Magnus Haugaard Olsen authored Jan 08, 2020
  
  8e0355d7
- Add tests for previously untested code · 5c103cde
  Erik Kjellgren authored Jan 08, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 08, 2020
  
  5c103cde
- Implement point-group symmetry for Dalton · 06921c06
  Erik Kjellgren authored Jan 08, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 08, 2020
  
  06921c06
Jan 06, 2020
- Improve the flexibility of the CASSCF input · d2a95a92
  Erik Kjellgren authored Jan 06, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 06, 2020
  
  d2a95a92
- Move spectrum convolution under postprocess · 73411f45
  Erik Kjellgren authored Jan 06, 2020 and Jógvan Magnus Haugaard Olsen committed Jan 06, 2020
  
  73411f45
- Require YAPF instead of Black · 875efa7f
  Jógvan Magnus Haugaard Olsen authored Jan 06, 2020 and Peter Reinholdt committed Jan 06, 2020
  
  875efa7f
Dec 18, 2019
- Adjust coverage reporting · 8be65f0d
  Jógvan Magnus Haugaard Olsen authored Dec 18, 2019
  
  8be65f0d
Dec 16, 2019
- Change definition of OPA spectrum · 4a5b745e
  Erik Kjellgren authored Dec 16, 2019 and Jógvan Magnus Haugaard Olsen committed Dec 16, 2019
  
  4a5b745e
Dec 13, 2019
- Add setup.py · 74ebbc45
  Peter Reinholdt authored Dec 13, 2019 and Jógvan Magnus Haugaard Olsen committed Dec 13, 2019
  
  74ebbc45
- Enable hyperfine coupling · f421170c
  Olav Vahtras authored Dec 13, 2019 and Erik Kjellgren committed Dec 13, 2019
  f421170c
Dec 12, 2019
- Fix documentation · 8f688215
  Jógvan Magnus Haugaard Olsen authored Dec 12, 2019
  
  8f688215
- Update and test code snippets in README.md · e090c32f
  Peter Reinholdt authored Dec 12, 2019
  
  e090c32f
Dec 11, 2019
- Fix pre commit hooks · 1343bc33
  Jógvan Magnus Haugaard Olsen authored Dec 11, 2019 and Erik Kjellgren committed Dec 11, 2019
  
  1343bc33
- Switch from Black to YAPF and set max 118 char lines · 7d77d9e8
  Jógvan Magnus Haugaard Olsen authored Dec 11, 2019
  
  7d77d9e8
Dec 09, 2019
- Refactor Dalton input generator · a47c5fe4
  Peter Reinholdt authored Dec 09, 2019 and Jógvan Magnus Haugaard Olsen committed Dec 09, 2019
  
  a47c5fe4
Dec 06, 2019
- Made option for users to provide their own filename · e6f88ed8
  Erik Kjellgren authored Dec 06, 2019
  
  e6f88ed8
- Convolution of one-photon excitations · 91186896
  Erik Kjellgren authored Dec 06, 2019
  
  91186896
Dec 05, 2019
- Changes broadening paramter from HWHM to sigma · 783fdbe7
  Peter Reinholdt authored Dec 05, 2019
  
  783fdbe7
Nov 29, 2019
- Use hashes as input file names to LSdalton and improve docs · 435c9c70
  Erik Kjellgren authored Nov 29, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 29, 2019
  
  435c9c70
- Add function to read basis and coordinates from Dalton mol files into Molecule and Basis · 667c0a1c
  Erik Kjellgren authored Nov 29, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 29, 2019
  
  667c0a1c
Nov 28, 2019
- Create input and output file names as hashes · c8617e02
  Erik Kjellgren authored Nov 28, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 28, 2019
  
  c8617e02
Nov 27, 2019
- Configure the gitlab-CI to install from requirements.txt · e44c86b4
  Erik Kjellgren authored Nov 27, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 27, 2019
  
  e44c86b4
Nov 25, 2019
- Split up input-writes into two parts to ease testing of generated input files · 5cfcb683
  Erik Kjellgren authored Nov 25, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 25, 2019
  
  5cfcb683
Nov 22, 2019
- Make small changes to documentation and improve the xyz-file reader · c38cc110
  Erik Kjellgren authored Nov 22, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 22, 2019
  
  c38cc110
Nov 18, 2019
- Fix xyzreader · 75ebf0ac
  Peter Reinholdt authored Nov 18, 2019 and Olav Vahtras committed Nov 18, 2019
  
  75ebf0ac
Nov 07, 2019
- Add LSDalton excitation energies and raise exception for tpa · c9425201
  Simen Sommerfelt Reine authored Nov 07, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 07, 2019
  
  c9425201
Nov 06, 2019
- Add docstrings for some of the functions that are exposed to the users. · e6a14af4
  Erik Kjellgren authored Nov 06, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 06, 2019
  
  e6a14af4
- Add convolution of TPA spectrum · b7e99625
  Peter Reinholdt authored Nov 06, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 06, 2019
  
  b7e99625
Nov 05, 2019
- Add link to documentation to README.md · 35e44c9d
  Erik Kjellgren authored Nov 05, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 05, 2019
  
  35e44c9d
- Adds LSDalton integration test · 8feaa354
  Simen Sommerfelt Reine authored Nov 05, 2019
  
  8feaa354
- Add option to calculate MCsrDFT wave function · 7664ff96
  Erik Kjellgren authored Nov 05, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 05, 2019
  
  7664ff96
- Updated docs · 2f61ae98
  Erik Kjellgren authored Nov 05, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 05, 2019
  
  2f61ae98
- Adds df-J and admm support for LSDalton · ba3a8846
  Simen Sommerfelt Reine authored Nov 05, 2019
  
  ba3a8846
- Add two-photon parsing · 4ea456cd
  Peter Reinholdt authored Nov 05, 2019 and Jógvan Magnus Haugaard Olsen committed Nov 05, 2019
  
  4ea456cd