Commits · master · moumita kar / Newton-X · GitLab

Mar 10, 2023
- Prepare for release. · 440ce51b
  Baptiste Demoulin authored Mar 10, 2023
  
  View commits for tag v3.5.0 v3.5.0
  
  440ce51b
- Merge branch 'new-input-generator' · 83a03aee
  Baptiste Demoulin authored Mar 10, 2023
  
  83a03aee
Mar 09, 2023
- NXINP: Add error message when final_output is missing. · 98e1ec15
  Baptiste Demoulin authored Mar 09, 2023
  98e1ec15
- Add missing QM program / methods. · f0e5e298
  Baptiste Demoulin authored Mar 09, 2023
  
  f0e5e298
Mar 07, 2023
- NXINP: Complete missing features. · fd3bcff5
  Baptiste Demoulin authored Mar 07, 2023
  
  fd3bcff5
Mar 06, 2023
- Add more routines for QM setup. · 9403e44c
  Baptiste Demoulin authored Mar 06, 2023
  
  9403e44c
- NXINP: Add routines for QM setup. · 65e77d5e
  Baptiste Demoulin authored Mar 06, 2023
  
  65e77d5e
- SBH: Initialize `jw` to default `user` value. · 8c26608d
  Baptiste Demoulin authored Mar 06, 2023
  
  8c26608d
- NXINP: Refactoring. · 09b83bbb
  Baptiste Demoulin authored Mar 06, 2023
  
  09b83bbb
- Add options related to NAD computing. · 5abecadd
  Baptiste Demoulin authored Mar 06, 2023
  5abecadd
- CIOVERLAP: add test for allocation of some components. · 997cfcf9
  Baptiste Demoulin authored Mar 06, 2023
  997cfcf9
- Remove unnecessary file. · 8c154042
  Baptiste Demoulin authored Mar 06, 2023
  
  8c154042
- Return when JOB_AD or JOB_NAD is not present. · 2617c34c
  Baptiste Demoulin authored Mar 06, 2023
  
  2617c34c
Mar 05, 2023
- NXINP: Add basic SH configuration. · 0c2960de
  Baptiste Demoulin authored Mar 05, 2023
  
  0c2960de
- Use values from ``gentraj`` for default. · dd4a033b
  Baptiste Demoulin authored Mar 05, 2023
  
  dd4a033b
- Complete exporter with ORCA and MLatom. · 03c5f513
  Baptiste Demoulin authored Mar 05, 2023
  
  03c5f513
- NXINP: Add warning when no JOB_NAD or JOB_AD folder can be found. · 253d2754
  Baptiste Demoulin authored Mar 05, 2023
  
  253d2754
- NXINP: Update documentation. · 9f8ca0b7
  Baptiste Demoulin authored Mar 05, 2023
  
  9f8ca0b7
- NXINP: Input generation now creates the trajectory folders. · 1ee86cc1
  Baptiste Demoulin authored Mar 05, 2023
  
  1ee86cc1
Mar 03, 2023
- input generator can now generate an input for trajectory generation. · d88c6fa9
  Baptiste Demoulin authored Mar 03, 2023
  
  d88c6fa9
Feb 28, 2023
- WIP: Make set_dc_couplings a type-bound procedure. · e3ac21a0
  Baptiste Demoulin authored Feb 28, 2023
  
  e3ac21a0
- WIP: basic configuration draft. · d25bfe5a
  Baptiste Demoulin authored Feb 28, 2023
  
  d25bfe5a
- WIP: test y or n question. · b9f07668
  Baptiste Demoulin authored Feb 28, 2023
  
  b9f07668
- 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