Commit | Date | |
---|---|---|
[r21734]
by
bugman
Improved the checking of the Structure.test_read_gaussian_strychnine system test. This now checks all the atomic information loaded. |
2013-12-02 09:48:35 | Tree |
[r21733]
by
bugman
Implemented the structure.read_gaussian user function. This will read the final structural data out of a Gaussian log file. |
2013-12-02 09:47:35 | Tree |
2013-12-02 09:21:40 | Tree | |
[r21731]
by
bugman
Created the lib.periodic_table module for storing information about the periodic table. This is via the periodic_table object which will have different methods for obtaining different |
2013-12-02 09:13:58 | Tree |
[r21730]
by
bugman
Created the Structure.test_read_gaussian_strychnine system test. This will be used for implementing and testing the structure.read_gaussian user function. |
2013-12-02 07:37:02 | Tree |
[r21729]
by
bugman
Added another Gaussian log file of strchnine, this time with DFT structure optimisation. The file is bzip2 compressed to save space. |
2013-12-02 07:33:37 | Tree |
[r21728]
by
bugman
Added the 'NS MMQ 3-site' models to the dispersion variables. This is for the 'NS MMQ 3-site' and 'NS MMQ 3-site (linear)' CPMG dispersion models. This follows the tutorial for adding relaxation dispersion models at: |
2013-12-01 20:56:32 | Tree |
[r21727]
by
bugman
Created the Relax_disp.test_ns_mmq_3site_branched system test. This is for the 'NS MMQ 3-site (branched)' CPMG dispersion model. This follows the tutorial for adding relaxation dispersion models at: |
2013-12-01 19:56:43 | Tree |
[r21726]
by
bugman
Created a relax script for back calculating R2eff values for the same parameters as cpmg_fit. This is for the 'NS MMQ 3-site (branched)' CPMG dispersion model. This follows the tutorial for adding relaxation dispersion models at: |
2013-12-01 19:29:01 | Tree |
[r21725]
by
bugman
A big change to the usage of the relax_disp.r2eff_read_spin user function. Now the nu_CPMG frequency or the spin-lock field strength must be set prior to calling this user |
2013-12-01 19:12:40 | Tree |