Commit | Date | |
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[r21737]
by
bugman
Basic fix for the Relax_disp.test_r2eff_read_spin system test - the CPMG frequencies are now set. This was identified in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/4773/focus=4774. |
2013-12-03 08:03:31 | Tree |
[r21736]
by
bugman
Loosened a check in the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. This is to allow this test to pass on certain Mac OS X machines. It was reported by Troels in the |
2013-12-03 07:56:57 | Tree |
[r21735]
by
bugman
Simple fix for the Relax_disp.test_korzhnev_2005_*_data system tests. The CPMG frequencies are now being set up in the setup_korzhnev_2005_data() method. |
2013-12-03 07:52:16 | Tree |
[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 |