Changes

= Description =

This is the first release of the new relax 3 series. This release marks a major shift of relax towards becoming a scientific computing environment specialised for the study of molecular dynamics using experimental biophysical data. It is designed to be a replacement for numerical computational environments such as GNU Octave, MATLAB, Mathematica, Maple, etc. From the perspective of a user, however, not much has changed. There are only a few modifications to the prompt, script, or graphical user interfaces. Most changes are for the power user as they are rather in the backend. The infrastructure changes are comprehensive and include the reorganisation of most of the relax code base, a large expansion of the relax library, and general improvements and fixes to the user manual, the GUI, and the whole code base. The huge number of changes can be seen below.

= Download =

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).

= CHANGES file =

Version 3.0.0

(6 August 2013, from /trunk)

http://svn.gna.org/svn/relax/tags/3.0.0

== Features ==

* Huge amounts of code throughout the relax codebase has been shifted into independent functions in the relax library.

* Many new functions added to the relax library.

* Creation of the optimisation chapter of the relax user manual.

* General improvements throughout the user manual.

== Changes ==

* Some small clarifications and reordering of the release checklist document.

* Shifted the pipe_control.structure.superimpose module to lib.structure.superimpose.

* Python 3 fix for the new test_suite.clean_up module. The exceptions Python module does not exist in Python 3, so instead the relax compat.builtins object is being used to store the WindowsError variable of None.

* Added a paragraph to the installation chapter of the manual about not supporting the EPD.

== Bugfixes ==

* Fix for bug #20674 (https://gna.org/bugs/?20674) - the failure of the consistency testing analysis. This was reported by Mengjun Xue <mengjun dott xue att mailbox dott tu-berlin dot de>. The problem was that the first residue did not have a single proton 'H' in the PDB file, and therefore the dipolar relaxation interaction was not set up. The overfit_deselect() method of the consistency testing specific API was not checking for this. The method is now much more like that of the model-free specific analysis.

* Fix for the model-free analysis specific overfit_deselect() method. The tests for the presence of dipolar relaxation was not correct and was non-functional.

* An attempt at better handling MS Windows not releasing the file handle on time in the test suite. The system and unit tests tearDown() method should now be resilient to the strange MS Windows behaviour of not releasing the relax state files. The tearDown() method should now complete even when this error occurs. A delay of 3 seconds has been added when the WindowsError occurs to give the OS some time before attempting to delete the file again. If this fails, then the file deletion operation is skipped.

* Better handling of temporary file and directory removal in the relax test suite. The new test_suite.clean_up.deletion() function has been created from the recent method of the same name. This is used by the tearDown() method of the system, unit, and GUI tests. It should prevent rare MS Windows errors from appearing due to the OS not releasing a temporary file after a close() call.

= Announcements =