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= Description =
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This is a major feature and bugfix release which adds support for [http://www.nmr-relax.com/manual/structure_read_gaussian.html reading 3D structures of organic molecules from Gaussian log files], the new lib.periodic_table and lib.nmr modules, the [[NS MMQ 3-site linear]], [[NS MMQ 3-site]], [[NS R1rho 3-site linear]], and [[NS R1rho 3-site]] [[:Category:relaxation dispersion|relaxation dispersion]] models, R<sub>1ρ</sub> dispersion data sets where multiple offsets and multiple spin-lock fields have been collected for each spin, the loading of spins directly from peak lists, and the [http://www.nmr-relax.com/manual/spectrum_read_intensities.html reading of NMRPipe seriesTab files]. Due to the improvements and the bugs fixed in the relaxation dispersion analysis, all users are recommended to upgrade to this version.
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= Download =
<section begin=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).
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= CHANGES file =
<section begin=metadata/>
Version 3.1.1
(10 December 2013, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.1
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== Features ==
<section begin=features/>
* Support for reading 3D structures of organic molecules from Gaussian log files using the new [http://www.nmr-relax.com/manual/structure_read_gaussian.html structure.read_gaussian user function].
* Addition of the lib.periodic_table module for storing information about the periodic table.
* Support for the loading of spins directly from peak lists.
* Support for the [http://www.nmr-relax.com/manual/spectrum_read_intensities.html reading of peak intensities from NMRPipe seriesTab formatted files] (*.ser).
<section end=features/>
== Changes ==
<section begin=changes/>
* Small improvement for the devel_scripts/log_converter.py script for detecting commit boundaries.
* Added many small details to the release checklist document. This is for the formatting and editing of the CHANGES file, which is used for the release announcements. Some additional details about the API documentation at http://www.nmr-relax.com/api have been added too.
* Removed a printout from the Relax_disp.test_r1rho_kjaergaard GUI test as this is fatal for Python 3.
* Python 3 fixes for the relax_disp.r2eff_read_spin user function. The check for the dispersion point column now only runs if that argument is set. In addition, the offset column is now also being checked.
<section end=changes/>
== Bugfixes ==
<section begin=bugfixes/>
* Fix for the sample_scripts/relax_disp/R1rho_analysis.py sample script. This was identified by Justin Lecher <jlec att gentoo doot org> in the post http://article.gmane.org/gmane.science.nmr.relax.devel/4748 (Message-ID:<52984043.3030808@gentoo.org>), or the threaded view http://thread.gmane.org/gmane.science.nmr.relax.announce/46/focus=4748. The problem was some extra commas which should not have been there.
* Bug fixes for the non-functional R1rho_analysis.py relaxation dispersion sample script. This script was horribly broken, but it should now work. It can even be executed from the base relax directory or from within the sample_scripts/relax_disp/ directory and perform the full analysis (assuming write access to the relax source directory).
* Fix for loading a seriesTab formatted intensity, and getting the ID for the following GUI elements. Fix for [https://gna.org/bugs/?21076 bug #21076 - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur].
* Fix for the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read_spin.html relax_disp.r2eff_read_spin user function]. The offsets are now converted to ppm prior to finding the R<sub>2eff</sub>/R<sub>1ρ</sub> key.
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= Links =
<section begin=links/>
For reference, the following links are also part of the announcement for this release:
* [http://wiki.nmr-relax.com/Relax_3.1.1 Official release notes]
* [https://mail.gna.org/public/relax-announce/2013-12/msg00000.html Local archives]
* [http://marc.info/?l=relax-announce&m=138672072911100&w=2 MARC]
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= Announcements =