Commits · v3.3.0 · Light and Molecules / Newton-X · GitLab

Jan 26, 2023
- 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
- Don't try to extract singles and MOs if not generating WF. · 8f010e97
  Baptiste Demoulin authored Jan 25, 2023
  
  8f010e97
- Make the correction AFTER the `correct_phase` routine. · c8243d18
  Baptiste Demoulin authored Jan 25, 2023
  
  c8243d18
- Only correct NAD read from QM at the first step. · acf8fb45
  Baptiste Demoulin authored Jan 25, 2023
  
  acf8fb45
- Correct the sign of the NAD (or singles amplitudes). · 693af15f
  Baptiste Demoulin authored Jan 25, 2023
  693af15f
- Update 1-state TM example to still output populations. · 3f243f2a
  Baptiste Demoulin authored Jan 25, 2023
  3f243f2a
Jan 23, 2023
- MLatom: Copy input files only if it is the first step. · 31408901
  Baptiste Demoulin authored Jan 23, 2023
  
  31408901
- MLatom: Adapt interface for new version of script. · 43f525e4
  Baptiste Demoulin authored Jan 23, 2023
  43f525e4
Jan 17, 2023
- WIP: Create a specific environment for testsuite. · 10577385
  Baptiste Demoulin authored Jan 17, 2023
  10577385
- Change routines in cioverlap to make use of `qm` object. · 7232a105
  Baptiste Demoulin authored Jan 17, 2023
  7232a105
- Change the handling of output file production. · 7b2e988a
  Baptiste Demoulin authored Jan 17, 2023
  7b2e988a
- Correct a bug in testsuite. · 91785520
  Baptiste Demoulin authored Jan 17, 2023
  91785520
Jan 09, 2023
- TURBOMOLE: Correct default options for cis_casida. · 103a1537
  Baptiste Demoulin authored Jan 09, 2023
  103a1537
- Adapt offset for reading CC2 output from Turbomole. · 81e4092a
  Baptiste Demoulin authored Jan 09, 2023
  81e4092a
- Always backup at step 0. · 1a0ba155
  Baptiste Demoulin authored Jan 09, 2023
  
  1a0ba155
- Update Turbomole interface for version 7.6 and higher. · c9140334
  Baptiste Demoulin authored Jan 09, 2023
  c9140334
- Keep file cis_casida.input instead of deleting it. · 93475187
  Baptiste Demoulin authored Jan 09, 2023
  93475187
Jan 05, 2023
- Print Turbomole version number in output. · 248b7971
  Baptiste Demoulin authored Jan 05, 2023
  248b7971
Jan 04, 2023
- Print path to QM programs in output. · 36391bf7
  Baptiste Demoulin authored Jan 04, 2023
  36391bf7
Jan 03, 2023
- Add MLatom interface. · 1296e2c6
  Baptiste Demoulin authored Jan 03, 2023
  1296e2c6
- Correct a bug for progname with no methodname. · 02a423b8
  Baptiste Demoulin authored Jan 03, 2023
  02a423b8
- Correct a bug in configuration reporting error. · bfa87108
  Baptiste Demoulin authored Jan 03, 2023
  bfa87108
- Add some debug printing. · 2e5c780f
  Baptiste Demoulin authored Jan 03, 2023
  
  2e5c780f
- MLatom: Update implemented programs list. · 1d97111d
  Baptiste Demoulin authored Jan 03, 2023
  
  1d97111d
- Update Changelog. · a6a45187
  Baptiste Demoulin authored Jan 03, 2023
  
  a6a45187
- Correctly handle configure behaviour with BLAS and Lapack. · ea9baebd
  Baptiste Demoulin authored Jan 03, 2023
  ea9baebd
Dec 08, 2022
- Separate the cmdline parser from the main program. · 74fa677f
  Baptiste Demoulin authored Dec 08, 2022
  74fa677f
- Correct error reporting from initializing the parser. · 17e86ab0
  Baptiste Demoulin authored Dec 08, 2022
  17e86ab0
- Add an option to clean the working directory. · 7ad23b2d
  Baptiste Demoulin authored Dec 08, 2022
  7ad23b2d
Dec 07, 2022
- Update changelog file. · ee14753a
  Baptiste Demoulin authored Dec 07, 2022
  
  View commits for tag v3.2.0 v3.2.0
  
  ee14753a
Dec 03, 2022
- Correct subfiles.mk list. · 2973e7d7
  Baptiste Demoulin authored Dec 03, 2022
  
  2973e7d7
Dec 02, 2022
- Add examples for CS-FSSH with Columbus. · e7b72739
  Baptiste Demoulin authored Dec 02, 2022
  
  e7b72739
- Change permission on QM folder in the general module. · 88cd6bf3
  Baptiste Demoulin authored Dec 02, 2022
  
  88cd6bf3
- Update documentation. · 407be6cf
  Baptiste Demoulin authored Dec 02, 2022
  
  407be6cf
- Add new module for CS-FSSH (forgotten in previous commits)... · b31bb915
  Baptiste Demoulin authored Dec 02, 2022
  
  b31bb915