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Relax 3.0.1

46 bytes added, 09:06, 16 October 2020
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* Updated the Mac Framework setup document to help with scipy compilation problems.
* Improved the Python seeking and module version print out script for symlinks. This should now be much more capable of finding all Python versions on a system.
* Added support for the Mac OS X [[Modelfree4 ]] binary results to the Palmer.* system tests. The Mac OS X Modelfree 4.20 binary produces different results than the Linux binaries, mainly due to a compilation problem. In the Linux binaries, the results are written out to 4 decimal places. In the Mac binaries, the results are instead written out to 4 significant figures. Therefore the number of decimal places are much less than the Linux results.
* Syntax error fix for one of the unused scripts in the relax test suite shared data directories. This problem was encountered by Jack Howarth <howarth att bromo dott med dott uc dott edu> and communicated in a private message. The issue was found by fink. This script is never used and will never be used again - it is only there for reference.
* Modification of the [http://www.nmr-relax.com/manual/spectrum_read_intensities.html spectrum.read_intensities user function] front end. The heteronuc and proton arguments have been eliminated. Instead the new dim argument is used to associate the data with the spins of any dimension in the peak list.
* Assignments can now contain lowercase letters in Sparky and NMRPipe seriesTab peak lists.
* Fix for the unit test for the reading of intensities from Sparky peak lists.
* Updated the nmrPipe processing script in the relax user manual. This is in response to the post by [https://gna.org/users/{{relax developer link|username=tlinnet |text=Troels Linnet] }} at http://thread.gmane.org/gmane.science.nmr.relax.user/1520. The text has also been expanded to better explain spectral processing.
* Improvements for the description of the NMRPipe processing script in the R1/R2 chapter of the user manual.
* LaTeX fix for the curvefit chapter of the user manual.
* The isInf() and isNan() functions of lib.float can now handle values of None. If None is encountered, the functions simply return False.
* The model-free optimisation code now handles minfx returning nothing. This is due to the fix of [https://gna.org/bugs/?21001 bug #21001] in relax, which is really a fix for an upstream [https://gna.org/projects/{{minfx/ homepage}} minfx] [https://gna.org/bugs/?21090 bug #21090].
* Created the Mf.test_bug_21079_local_tm_global_selection system test. This is to catch [https://gna.org/bugs/?21079 bug #21079].
* Extended the Mf.bug_21079_local_tm_global_selection system test for all Monte Carlo simulation steps.
* Added multi-processor support for Monte Carlo simulations. This simply involves accessing the multi-processor box singleton and running the processor.run_queue() method within the pipe_control.minimise.minimise() function. This currently does nothing as the processor queue is always empty. But if the code in the specific_analyses package is modified to add slave commands to the processor but not execute the run_queue() method, then the Monte Carlo simulations will be automatically parallelised.
* Updated the [http://www.nmr-relax.com/manual/spectrum_error_analysis.html spectrum.error_analysis user function] backend to use the lib.statistics.std() function. This simplifies the code. It affects only the peak intensity error analysis when spectra have been replicated.
* Created the Structure.test_bug_21187_corrupted_pdb system test to catch [https://gna.org/bugs/?21187 bug #21187]. The bug was reported by [https://{{gna link|url=gna.org/users/mab |text=Martin Ballaschk]}}.
* Bug fix for the specific analysis API _data_init_spin() method. This is used for the API init_spin() method. This is a latent bug which does not affect any of the current analyses in relax. It was discovered in the relaxation dispersion branch.
* Addded a new is_queued() method to the Processor object of the multi package. This allows the Processor object for the uni and mpi4py multi-processor to be queried to see if any slave commands have been queued.
<section begin=bugfixes/>
* Bibtex fixes required for proper latex2html compilation.
* Fix for the Palmer.test_palmer_omp for the different [[Modelfree4 ]] binaries. The gcc and pdf binaries are now properly detected and the slightly different results are now correctly checked for.
* The graphics.fetch_icon() function can now return either the absolute or relative path to the icon. This is a partial solution for [https://gna.org/bugs/?21042 bug #21042].
* Fix for [https://gna.org/bugs/?21042 bug #21042]. The docs/latex/fetch_docstrings.py now asks the graphics.fetch_icon() function for the relative path to the icon rather than the absolute path.
* Fix for latex bibtex string 'cp' instead of 'cj'. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Another fix for bibtex string 'cp' instead of 'cj'. Progress [https://gna.org/support/?3071 sr #3071 - Implementation of Tollinger/Kay dispersion model (2001)]. Following the guide at: http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax.
* Fix for [https://gna.org/bugs/?21187 bug #21187 - the corrupted PDB issue with protons atom numbers of zero]. The bug was reported by [https://{{gna link|url=gna.org/users/mab |text=Martin Ballaschk]}}. The fix was to allow for spin containers in the relax data store to have the same atom number, as long as the atom names are different.
* Modified the Monte Carlo simulation printout behaviour for the minimisation related user functions. This is to help in fixing [https://gna.org/bugs/?21190 bug #21190]. This includes the [http://www.nmr-relax.com/manual/calculate.html calculate], [http://www.nmr-relax.com/manual/grid_search.html grid_search], and [http://www.nmr-relax.com/manual/minimise.html minimise] user functions. The new multi-processor is_queued() method is used to determine if the optimisation code of the specific analysis has queued rather than run the calculations. If queued, the 'Simulation X' text will not be printed out. This avoids printing out all the text at the start before anything has happened. The specific multi-processor optimisation code must provide it's own printouts when each calculation is complete.
<section end=bugfixes/>
For reference, the following links are also part of the announcement for this release:
* [http://wiki.nmr-relax.com/Relax_3.0.1 Official release notes]
* [https://{{gna link|url=gna.org/forum/forum.php?forum_id=2414 |text=Gna! news item]}}
* [http://article.gmane.org/gmane.science.nmr.relax.announce/44 Gmane]
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00039.html Mail Archive]
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