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SVN archive Commit Log


Commit Date  
[r16998] by bugman

Update and clean up of the model-free LaTeX table generation script.

2012-06-20 09:19:32 Tree
[r16997] by bugman

Improvements for the MoleculeContainer backwards compatibility hook for the creation of proton spins.

The proton element and isotope type is now set to 'H' and '1H' respectively. This now means that
the old XML files require less work by the user to convert to the new interatomic data design.

2012-06-20 09:13:14 Tree
[r16996] by bugman

Conversion of most of the model-free system tests to the interatomic data design.

2012-06-20 00:13:33 Tree
[r16995] by bugman

Eliminated the RelaxProtonTypeError error and changed the RelaxSpinTypeError message.

2012-06-19 23:51:48 Tree
[r16994] by bugman

Bug fix for the dipole_pair.define user function when structural data is missing.

2012-06-19 23:47:08 Tree
[r16993] by bugman

Merged revisions 16992 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r16992 | bugman | 2012-06-20 01:33:02 +0200 (Wed, 20 Jun 2012) | 3 lines

Bug fix for the relax_data.copy user function - it can now handle spins without relaxation data.
........

2012-06-19 23:34:16 Tree
[r16992] by bugman

Bug fix for the relax_data.copy user function - it can now handle spins without relaxation data.

2012-06-19 23:33:02 Tree
[r16991] by bugman

Bug fixes for the model-free back-calculation for the interatomic data design.

2012-06-19 23:27:01 Tree
[r16990] by bugman

Fix for the dipole_pair.define user function for when no structural data is present.

2012-06-19 23:12:31 Tree
[r16989] by bugman

The sequence.attach_protons user function now sets the proton element and isotope types.

This reduces the amount of work required from the user.

2012-06-19 23:00:48 Tree
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