relax / SVN archive Commit Log

Commit	Date
[r18250] by bugman Fix for the N-state model _minimise_setup_atomic_pos() method for the paramagnetic centre. The cdp.paramagnetic_centre_sim may not exist prior to Monte Carlo simulations.	2013-01-21 20:33:40	Tree
[r18249] by bugman Modified the N_state_model.test_mc_sim_failure to demonstrate a failure in paramagnetic centre code. The failure is for the combination of paramagnetic centre optimisation and Monte Carlo simulations.	2013-01-21 20:30:10	Tree
[r18248] by bugman Merged revisions 18247 via svnmerge from svn+ssh://bugman@.../svn/relax/trunk ........ r18247 \| bugman \| 2013-01-21 21:25:50 +0100 (Mon, 21 Jan 2013) \| 5 lines Added Monte Carlo simulations to the N_state_model.test_paramag_centre_fit system test. This is to better test the code paths. ........	2013-01-21 20:26:21	Tree
[r18247] by bugman Added Monte Carlo simulations to the N_state_model.test_paramag_centre_fit system test. This is to better test the code paths.	2013-01-21 20:25:50	Tree
[r18246] by bugman Merged revisions 18244-18245 via svnmerge from svn+ssh://bugman@.../svn/relax/trunk ........ r18244 \| bugman \| 2013-01-21 21:01:41 +0100 (Mon, 21 Jan 2013) \| 6 lines Activated the Monte Carlo simulations in the metal_pos_opt.py system test script. This is to test the combination of Monte Carlo simulations and paramagnetic centre position optimisation. ........ r18245 \| bugman \| 2013-01-21 21:17:37 +0100 (Mon, 21 Jan 2013) \| 3 lines Fixes for the support of the paramagnetic centre optimisation during Monte Carlo simulations. ........	2013-01-21 20:18:40	Tree
[r18245] by bugman Fixes for the support of the paramagnetic centre optimisation during Monte Carlo simulations.	2013-01-21 20:17:37	Tree
[r18244] by bugman Activated the Monte Carlo simulations in the metal_pos_opt.py system test script. This is to test the combination of Monte Carlo simulations and paramagnetic centre position optimisation.	2013-01-21 20:01:41	Tree
[r18243] by bugman Merged revisions 18242 via svnmerge from svn+ssh://bugman@.../svn/relax/trunk ........ r18242 \| bugman \| 2013-01-21 20:01:52 +0100 (Mon, 21 Jan 2013) \| 6 lines Added Monte Carlo simulation support for the paramagnetic centre for PCSs in the N-state model. As the paramagnetic centre position can be optimised, including in Monte Carlo simulations, then it makes sense to add this support. ........	2013-01-21 19:16:20	Tree
[r18242] by bugman Added Monte Carlo simulation support for the paramagnetic centre for PCSs in the N-state model. As the paramagnetic centre position can be optimised, including in Monte Carlo simulations, then it makes sense to add this support.	2013-01-21 19:01:52	Tree
[r18241] by bugman The N_state_model.test_frame_order_align_fit system test is now skipped if the scipy module is not installed.	2013-01-18 21:52:45	Tree

[r18250] by bugman

Fix for the N-state model _minimise_setup_atomic_pos() method for the paramagnetic centre.

The cdp.paramagnetic_centre_sim may not exist prior to Monte Carlo simulations.

2013-01-21 20:33:40

Tree

[r18249] by bugman

Modified the N_state_model.test_mc_sim_failure to demonstrate a failure in paramagnetic centre code.

The failure is for the combination of paramagnetic centre optimisation and Monte Carlo simulations.

2013-01-21 20:30:10

Tree

[r18248] by bugman

Merged revisions 18247 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18247 | bugman | 2013-01-21 21:25:50 +0100 (Mon, 21 Jan 2013) | 5 lines

Added Monte Carlo simulations to the N_state_model.test_paramag_centre_fit system test.

This is to better test the code paths.
........

2013-01-21 20:26:21

Tree

[r18247] by bugman

Added Monte Carlo simulations to the N_state_model.test_paramag_centre_fit system test.

This is to better test the code paths.

2013-01-21 20:25:50

Tree

[r18246] by bugman

Merged revisions 18244-18245 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18244 | bugman | 2013-01-21 21:01:41 +0100 (Mon, 21 Jan 2013) | 6 lines

Activated the Monte Carlo simulations in the metal_pos_opt.py system test script.

This is to test the combination of Monte Carlo simulations and paramagnetic centre position
optimisation.
........
r18245 | bugman | 2013-01-21 21:17:37 +0100 (Mon, 21 Jan 2013) | 3 lines

Fixes for the support of the paramagnetic centre optimisation during Monte Carlo simulations.
........

2013-01-21 20:18:40

Tree

[r18245] by bugman

Fixes for the support of the paramagnetic centre optimisation during Monte Carlo simulations.

2013-01-21 20:17:37

Tree

[r18244] by bugman

Activated the Monte Carlo simulations in the metal_pos_opt.py system test script.

This is to test the combination of Monte Carlo simulations and paramagnetic centre position
optimisation.

2013-01-21 20:01:41

Tree

[r18243] by bugman

Merged revisions 18242 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18242 | bugman | 2013-01-21 20:01:52 +0100 (Mon, 21 Jan 2013) | 6 lines

Added Monte Carlo simulation support for the paramagnetic centre for PCSs in the N-state model.

As the paramagnetic centre position can be optimised, including in Monte Carlo simulations, then it
makes sense to add this support.
........

2013-01-21 19:16:20

Tree

[r18242] by bugman

Added Monte Carlo simulation support for the paramagnetic centre for PCSs in the N-state model.

As the paramagnetic centre position can be optimised, including in Monte Carlo simulations, then it
makes sense to add this support.

2013-01-21 19:01:52

Tree

[r18241] by bugman

The N_state_model.test_frame_order_align_fit system test is now skipped if the scipy module is not installed.

2013-01-18 21:52:45

Tree

relax SVN archive

Molecular dynamics by NMR data analysis

SVN archive Commit Log