Commits · master · Olav Vahtras / DaltonProject

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Sep 05, 2024
- High spin open-shell SCF · ba9031f5
  Olav Vahtras authored Sep 05, 2024 and Jógvan Magnus Haugaard Olsen committed Sep 05, 2024
  
  ba9031f5
- Implement CASSCF multiplicity · b5f3c56e
  Olav Vahtras authored Sep 05, 2024 and Jógvan Magnus Haugaard Olsen committed Sep 05, 2024
  
  b5f3c56e
Aug 29, 2024
- Limited support for old molecule format · e9266451
  Olav Vahtras authored Aug 29, 2024
  
  e9266451
Aug 23, 2024
- Set package dependencies for tests · c71438b9
  Olav Vahtras authored Aug 23, 2024 and Jógvan Magnus Haugaard Olsen committed Aug 23, 2024
  
  c71438b9
- Update Windows job · 742e12e6
  Jógvan Magnus Haugaard Olsen authored Aug 23, 2024
  
  742e12e6
Dec 04, 2023
- Add properties to vibrational averaging · 3e545d2c
  Ronan Gleeson authored Dec 04, 2023 and Jógvan Magnus Haugaard Olsen committed Dec 04, 2023
  
  3e545d2c
Nov 13, 2023
- Add and update properties · c945dffa
  Ronan Gleeson authored Nov 13, 2023 and Jógvan Magnus Haugaard Olsen committed Nov 13, 2023
  
  c945dffa
Nov 09, 2023
- Gaussian interface · afe6ac8a
  Ronan Gleeson authored Nov 09, 2023 and Erik Kjellgren committed Nov 09, 2023
  
  afe6ac8a
Oct 10, 2023
- Fix docs for basis and vibrational_averaging · f0c70961
  Ronan Gleeson authored Oct 10, 2023 and Jógvan Magnus Haugaard Olsen committed Oct 10, 2023
  
  f0c70961
Sep 05, 2023
- Remove license scan from gitlab CI config · 442430eb
  Erik Kjellgren authored Sep 05, 2023 and Jógvan Magnus Haugaard Olsen committed Sep 05, 2023
  
  442430eb
Aug 31, 2023
- Improve abc · 70c226ea
  Erik Kjellgren authored Aug 31, 2023
  
  70c226ea
Aug 03, 2023
- Add vibrational averaging of NMR properties · f61f391e
  Ronan Gleeson authored Aug 03, 2023 and Erik Kjellgren committed Aug 03, 2023
  
  f61f391e
Jul 16, 2023
- Clean up requirements.txt · 66cd5665
  Erik Kjellgren authored Jul 16, 2023 and Jógvan Magnus Haugaard Olsen committed Jul 16, 2023
  
  66cd5665
Jul 12, 2023
- Add isotope labelling · 5f6ee5a3
  Ronan Gleeson authored Jul 12, 2023 and Jógvan Magnus Haugaard Olsen committed Jul 12, 2023
  
  5f6ee5a3
Jul 05, 2023
- Fix pipeline · 6566a915
  Erik Kjellgren authored Jul 05, 2023
  
  6566a915
Jun 21, 2023
- Numerically calculate cubic force constants and property derivatives · b559131b
  Ronan Gleeson authored Jun 21, 2023 and Erik Kjellgren committed Jun 21, 2023
  
  b559131b
Jun 16, 2023
- Add functionality for computing normal coordinates · 8ac7cd67
  Ronan Gleeson authored Jun 16, 2023 and Erik Kjellgren committed Jun 16, 2023
  
  8ac7cd67
Jun 08, 2023
- Improve typehints · 503392e5
  Erik Kjellgren authored Jun 08, 2023
  
  503392e5
Jun 06, 2023
- Add option to submit jobs to SLURM scheduler · 23c26ff9
  Ronan Gleeson authored Jun 06, 2023 and Jógvan Magnus Haugaard Olsen committed Jun 06, 2023
  
  23c26ff9
Jun 01, 2023
- Adds new contributor · 54bc286e
  Erik Kjellgren authored Jun 01, 2023 and Jógvan Magnus Haugaard Olsen committed Jun 01, 2023
  
  54bc286e
- Removes Python 3.7 support · cf41722c
  Erik Kjellgren authored Jun 01, 2023 and Jógvan Magnus Haugaard Olsen committed Jun 01, 2023
  
  cf41722c
Mar 30, 2023
- Add new spin spin coupling parsing functionality + update parsing of nmr... · 7e2c2132
  Ronan Gleeson authored Mar 30, 2023 and Erik Kjellgren committed Mar 30, 2023
  
  7e2c2132
Feb 14, 2023
- Fix Python 3.11 test · 2eb5fa67
  Erik Kjellgren authored Feb 14, 2023 and Jógvan Magnus Haugaard Olsen committed Feb 14, 2023
  
  2eb5fa67
- Bump pre-commit hook versions · 196978d6
  Erik Kjellgren authored Feb 14, 2023 and Jógvan Magnus Haugaard Olsen committed Feb 14, 2023
  
  196978d6
Dec 12, 2022
- Add functionality for hessian retrieval for dalton · fa1e2266
  Ronan Gleeson authored Dec 12, 2022 and Jógvan Magnus Haugaard Olsen committed Dec 12, 2022
  
  fa1e2266
Dec 09, 2022
- Update flake8 URL, add Python 3.11 job, and fix mypy issues · 18ff6cf9
  Jógvan Magnus Haugaard Olsen authored Dec 09, 2022
  
  18ff6cf9
Oct 27, 2022
- Pin pint · 88f89ef4
  Peter Reinholdt authored Oct 27, 2022
  
  88f89ef4
- Parse MC-[SCF|srDFT] energy instead of MP2 energy · a7852849
  Peter Reinholdt authored Oct 27, 2022
  
  a7852849
Jul 14, 2022
- Implement support for ECP · 57e00942
  Peter Reinholdt authored Jul 14, 2022 and Erik Kjellgren committed Jul 14, 2022
  
  57e00942
Jun 27, 2022
- Add support for symmetry when parsing polarizabilities · a77a5377
  Erik Kjellgren authored Jun 27, 2022 and Jógvan Magnus Haugaard Olsen committed Jun 27, 2022
  
  a77a5377
Jun 23, 2022
- Expose mol reader capability to molecule.py · 3d97ced1
  Peter Reinholdt authored Jun 23, 2022 and Erik Kjellgren committed Jun 23, 2022
  
  3d97ced1
Jun 21, 2022
- Check docstring style in pre-commit hook · 596b5390
  Jógvan Magnus Haugaard Olsen authored Jun 21, 2022 and Erik Kjellgren committed Jun 21, 2022
  
  596b5390
Jun 18, 2022
- Update requirements and pre-commit dependencies · b3a7409f
  Jógvan Magnus Haugaard Olsen authored Jun 18, 2022
  
  b3a7409f
Jun 17, 2022
- Fix mol file reader · 208365d8
  Erik Kjellgren authored Jun 17, 2022 and Jógvan Magnus Haugaard Olsen committed Jun 17, 2022
  
  208365d8
Jun 16, 2022
- Delete conda docs · be8a1130
  Erik Kjellgren authored Jun 16, 2022 and Jógvan Magnus Haugaard Olsen committed Jun 16, 2022
  
  be8a1130
Jun 09, 2022
- Fix bug where symmetry detection did not work if labels are not specified · 1b54a13b
  Erik Kjellgren authored Jun 09, 2022 and Jógvan Magnus Haugaard Olsen committed Jun 09, 2022
  
  1b54a13b
Jan 27, 2022
- Upgrade requirements, add changelog, and polish · 5fe79294
  Jógvan Magnus Haugaard Olsen authored Jan 27, 2022
  
  5fe79294
Oct 01, 2021
- Add missing package pytest-datafiles to setup.cfg · c145edab
  Erik Kjellgren authored Oct 01, 2021 and Jógvan Magnus Haugaard Olsen committed Oct 01, 2021
  
  c145edab
Sep 30, 2021
- Make enviroment.yml file for Conda and bump versions of requirements · f03fcd4a
  Erik Kjellgren authored Sep 30, 2021 and Jógvan Magnus Haugaard Olsen committed Sep 30, 2021
  
  f03fcd4a
Sep 29, 2021
- Switch setup to static metadata · 2f4fe4eb
  Jógvan Magnus Haugaard Olsen authored Sep 29, 2021
  
  2f4fe4eb