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SVN archive Commit Log


Commit Date  
[r16987] by bugman

Bug fix for the model-free overfit_deselect() method - again for the interatomic design.

2012-06-19 22:40:38 Tree
[r16986] by bugman

Created the sequence.attach_proton user function.

This will be useful for analyses which are missing structural data.

2012-06-19 22:32:25 Tree
[r16985] by bugman

The dipole_pair user functions now fail if nothing could be done.

This is for the dipole_pair.define, dipole_pair.read_dist, and dipole_pair.set_dist user functions.

2012-06-19 22:11:50 Tree
[r16984] by bugman

Another fix for the model-free calculate() method.

2012-06-19 21:55:42 Tree
[r16983] by bugman

A fix for the model-free calculate() method for the interatomic data design.

2012-06-19 21:52:34 Tree
[r16982] by bugman

Even more fixes for the reading of relax 1.2 results files for the interatomic data design.

2012-06-19 21:18:40 Tree
[r16981] by bugman

Hopefully the last fix for the reading of relax 1.2 results files!

2012-06-19 18:54:27 Tree
[r16980] by bugman

Fixes for the reading of relax 1.2 results files.

The new 'H' spin containers are now deselected, and the simulation structure creation has been
reverted.

2012-06-19 18:51:22 Tree
[r16979] by bugman

Fix for the backward compatibility hook for MoleculeContainers - the H spin containers are deselected.

2012-06-19 18:50:23 Tree
[r16978] by bugman

The Monte Carlo select_all_sims() function is now using the specific skip_function().

This is needed for recreating model-free simulations as deselected proton spin containers now exist.

2012-06-19 18:49:26 Tree
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