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Commit Date  
[r23232] by bugman

Expanded the structure.delete user function to add the 'verbosity' and 'spin_info' arguments.

The verbosity argument, when set to zero, allows all output to be suppressed. The spin_info flag
allows the deletion of spin and interatomic data to now be turned off, so that only 3D data is
deleted.

2014-05-19 10:09:17 Tree
[r23231] by bugman

Merged revisions 23230 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r23230 | bugman | 2014-05-19 11:57:56 +0200 (Mon, 19 May 2014) | 7 lines

Exposed the backend verbosity flag of the structure.read_* user functions.

This allows the user to silence these user functions, which can be very useful when loading many
3D structures in the scripting UI mode. This change is for the structure.read_gaussian,
structure.read_pdb, and structure.read_xyz user functions.
........

2014-05-19 09:58:50 Tree
[r23230] by bugman

Exposed the backend verbosity flag of the structure.read_* user functions.

This allows the user to silence these user functions, which can be very useful when loading many
3D structures in the scripting UI mode. This change is for the structure.read_gaussian,
structure.read_pdb, and structure.read_xyz user functions.

2014-05-19 09:57:56 Tree
[r23229] by tlinnet

Speed-up of model DPL94.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

Change in speed is:

test_dpl94_data_to_dpl94
19.412s -> 4.427s

2014-05-19 01:20:56 Tree
[r23228] by tlinnet

Added missing imports of "numpy.array".

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

2014-05-19 01:20:54 Tree
[r23227] by tlinnet

Speed-up of model IT99.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

Change in speed is:
test_hansen_cpmg_data_auto_analysis
9.74s -> 8.330s

test_hansen_cpmg_data_to_it99
4.928s -> 3.138s

2014-05-19 01:20:53 Tree
[r23226] by tlinnet

Speed-up of model LM63.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

Change in systemtest was:
test_hansen_cpmg_data_auto_analysis
13.731s -> 9.971s

test_hansen_cpmg_data_auto_analysis_r2eff
13.370s -> 9.510s

test_hansen_cpmg_data_to_lm63
3.254s -> 2.080s

2014-05-19 01:20:51 Tree
[r23225] by tlinnet

Speed-up for model M61.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

Change in speed is:
test_m61_data_to_m61
6.692s -> 3.480s

2014-05-19 01:20:49 Tree
[r23224] by tlinnet

Speed-up of model MMQ CR72.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

Change in systemtest:
test_sprangers_data_to_mmq_cr72
9.892s -> 4.121s

2014-05-19 01:20:47 Tree
[r23223] by tlinnet

Speed-up of model MP05.

task #7793: (https://gna.org/task/?7793) Speed-up of dispersion models.

The change in systemtest is:

test_tp02_data_to_mp05
10.750s -> 6.644s

2014-05-19 01:20:46 Tree
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