Commit | Date | |
---|---|---|
[r16972]
by
bugman
Fix for the XML file loading of the interatomic data container structures. The backwards compatibility hook of the previous commit creates interatomic data structures, |
2012-06-19 18:16:26 | Tree |
[r16971]
by
bugman
Added a backwards compatibility hook for converting old XML files to the interatomic data design. This will convert the variable names, deleting the old, and create proton spins and interatomic data |
2012-06-19 18:15:04 | Tree |
[r16970]
by
bugman
Fixes for the dipolar_pair.define user function backend. The return_interatom() function now returns a list! |
2012-06-19 18:13:18 | Tree |
[r16969]
by
bugman
Updated the final_results_trunc_1.3_pre_py2.7.3_v2.bz2 results file for the interatomic data design. |
2012-06-19 17:44:36 | Tree |
[r16968]
by
bugman
The import of old relax 1.2 results files is now operational under the interatomic data design. |
2012-06-19 17:44:14 | Tree |
2012-06-19 17:43:18 | Tree | |
[r16966]
by
bugman
Bug fix for the printing out of interatomic data containers. The __repr__() method wasn't skipping all methods. |
2012-06-19 16:54:29 | Tree |
2012-06-19 16:40:20 | Tree | |
[r16964]
by
bugman
The Mf.test_dauvergne_protocol system test now passes with the new interatomic data container design! This involves lots of changes to the model-free specific code, the dauvergne_protocol auto-analysis, |
2012-06-19 16:30:04 | Tree |
[r16963]
by
bugman
The CSA value is now only set for the 15N spins in the dauvergne_protocol.py system test script. |
2012-06-19 14:38:57 | Tree |