Commits · v3.4.1 · Light and Molecules / Newton-X · GitLab

Feb 28, 2023
- Correct error in pipeline for release... · f95a51de
  Baptiste Demoulin authored Feb 28, 2023
  
  View commits for tag v3.4.1 v3.4.1
  
  f95a51de
- Update Changelog. · 3caa6185
  Baptiste Demoulin authored Feb 28, 2023
  
  3caa6185
- Prepare for release. · 7a68661b
  Baptiste Demoulin authored Feb 28, 2023
  
  7a68661b
- Merge branch 'bugfix-hdf5-restart' into 'master' · 1ce21cca
  Baptiste Demoulin authored Feb 28, 2023
  1ce21cca
- Don't try to create wf.inp or rndseed if they are not present in output. · 0934c58e
  Baptiste Demoulin authored Feb 28, 2023
  
  0934c58e
- Correct a bug with HDF5 outputs. · 13d4f7f4
  Baptiste Demoulin authored Feb 28, 2023
  13d4f7f4
Feb 27, 2023
- Add a first draft for the input generator. · 02b796b2
  Baptiste Demoulin authored Feb 27, 2023
  02b796b2
- ORCA: Update manual. · ff13c354
  Baptiste Demoulin authored Feb 27, 2023
  
  View commits for tag v3.4.0 v3.4.0
  
  ff13c354
- ORCA: Add check for mocoef = 2. · 934997b8
  Baptiste Demoulin authored Feb 27, 2023
  
  934997b8
- Add option to use MOs from different steps. · 91737e7b
  Baptiste Demoulin authored Feb 27, 2023
  91737e7b
- Prepare for release. · ba7fe419
  Baptiste Demoulin authored Feb 27, 2023
  
  ba7fe419
- ORCA: update documentation about the interface. · f88bca05
  Baptiste Demoulin authored Feb 27, 2023
  
  f88bca05
Feb 23, 2023
- Update documentation. · 61054953
  Baptiste Demoulin authored Feb 23, 2023
  
  61054953
- Update ORCA testsutie. · 65c1a814
  Baptiste Demoulin authored Feb 23, 2023
  
  65c1a814
- TURBOMOLE: Update documentation. · b2e7c7e3
  Baptiste Demoulin authored Feb 23, 2023
  
  b2e7c7e3
- Add ORCA to testsuite. · dac9c6ff
  Baptiste Demoulin authored Feb 23, 2023
  
  dac9c6ff
- Some corrections for the tests. · 2e8a7463
  Baptiste Demoulin authored Feb 23, 2023
  
  2e8a7463
- ORCA: Change default to ``is_tda`` parameter. · 3e350620
  Baptiste Demoulin authored Feb 23, 2023
  3e350620
- Get rid of coordinates in Gaussian example. · 23c59a3e
  Baptiste Demoulin authored Feb 23, 2023
  
  23c59a3e
- Add proper error message in HDF5. · f1c93e85
  Baptiste Demoulin authored Feb 23, 2023
  f1c93e85
- NXINP: Correct error of syntax. · c5b94954
  Baptiste Demoulin authored Feb 23, 2023
  
  c5b94954
- ORCA: update the interface. · e5d1265a
  Baptiste Demoulin authored Feb 23, 2023
  
  e5d1265a
- Change to `bash` for the testsuite. · 4ccc694a
  Baptiste Demoulin authored Feb 23, 2023
  4ccc694a
- GAUSSIAN: Add option to disable frozen core. · e502cdf7
  Baptiste Demoulin authored Feb 23, 2023
  
  e502cdf7
Feb 14, 2023
- Correct bug in Turbomole. · bfeb6ec2
  Baptiste Demoulin authored Feb 14, 2023
  bfeb6ec2
- WIP: Progress on ORCA interface. · 3c439d38
  Baptiste Demoulin authored Feb 14, 2023
  
  3c439d38
Feb 08, 2023
- Correct xyz file produced for ORCA. · 450dc2a1
  Baptiste Demoulin authored Feb 08, 2023
  
  450dc2a1
- Improve ORCA interface. · eb969e83
  Baptiste Demoulin authored Feb 08, 2023
  
  eb969e83
Feb 07, 2023
- Complete the ORCA / NX interface. · 2797440f
  Baptiste Demoulin authored Feb 07, 2023
  
  2797440f
Feb 06, 2023
- Add interfaces for updating input. · 251b662e
  Baptiste Demoulin authored Feb 06, 2023
  
  251b662e
Jan 27, 2023
- DRAFT: Add routine to parse orca output. · 1cc3bd5e
  Baptiste Demoulin authored Jan 27, 2023
  
  1cc3bd5e
- Set `save_cwd` to -1 only for `lvprt > 4`. · 1c9aa45e
  Baptiste Demoulin authored Jan 27, 2023
  1c9aa45e
- Set `NX_TEST_ENV` environment in `mod_nx_test` directly. · 74cd7e5d
  Baptiste Demoulin authored Jan 27, 2023
  
  74cd7e5d
Jan 26, 2023
- Correct bug on `nxinp`. · 4ed9acce
  Baptiste Demoulin authored Jan 26, 2023
  4ed9acce
- Update version number. · 21d0771b
  Baptiste Demoulin authored Jan 26, 2023
  
  View commits for tag v3.3.0 v3.3.0
  
  21d0771b
- Update CHANGELOG.md · 7d767228
  Baptiste Demoulin authored Jan 26, 2023
  
  7d767228
- Correct path to TINKER_MNDO. · d54c7d84
  Baptiste Demoulin authored Jan 26, 2023
  
  d54c7d84
- Correct the path to test for MNDO in testsuite. · 19d897d9
  Baptiste Demoulin authored Jan 26, 2023
  
  19d897d9
Jan 25, 2023
- Correct TINKER MNDO test files. · fe797dd0
  Baptiste Demoulin authored Jan 25, 2023
  
  fe797dd0
- Update testsuite. · 8017b809
  Baptiste Demoulin authored Jan 25, 2023
  
  8017b809