Commit | Date | |
---|---|---|
[r26253]
by
bugman
Improved the feedback in the User_functions.test_structure_add_atom system test. It is now clearer what the input and output data is. |
2014-10-13 12:11:03 | Tree |
[r26252]
by
tlinnet
When issuing dx.map() function with points, implemented the writing out of parameter file, with associated calculated chi2 values. |
2014-10-13 09:48:05 | Tree |
[r26251]
by
tlinnet
Modified that structure of points in dx.map() is always a list of numpy arrays with 3 values. |
2014-10-13 09:48:03 | Tree |
[r26250]
by
tlinnet
Added boolean argument to dx.map() function, to specify the creation of a parameter and associated chi2 values file. For very very special situtaions, the creation of this file is not desired. |
2014-10-13 08:47:40 | Tree |
2014-10-11 15:38:24 | Tree | |
[r26248]
by
tlinnet
Added example surface chi2 values for plots. Task #7826 (https://gna.org/task/index.php?7826): Write an python class for the repeated analysis of dispersion data. |
2014-10-11 15:35:48 | Tree |
2014-10-11 15:35:46 | Tree | |
2014-10-11 15:35:44 | Tree | |
2014-10-11 15:35:41 | Tree | |
[r26244]
by
tlinnet
Created systemtest Relax_disp.test_dx_map_clustered_create_par_file, which must show that relax is not able to find the local minimum under clustered conditions. When creating the map, the map contain chi2 values, which are lower than the clustered fitted values. This should not be the case. I am running a larger map with larger bounds and more increements, which should show that there exist a minimum in the minimisation space with a lower chi2 value. Bug #22754 (https://gna.org/bugs/index.php?22754): The minimise.calculate() does not calculate chi2 value for clustered residues. |
2014-10-10 15:05:39 | Tree |