[bug #25084] Running Model_Free on multi processors Fedora 20 complications

2016-09-30 Thread Edward d Auvergne
Follow-up Comment #9, bug #25084 (project relax): I've attached a source code patch that implements MPI vendor information for the relax information printout. This relies on the new mpi4py.MPI.get_vendor() function though, and it does not give information about the MPI installation path. (file

[bug #25084] Running Model_Free on multi processors Fedora 20 complications

2016-09-30 Thread Edward d Auvergne
Follow-up Comment #8, bug #25084 (project relax): Hmmm, mpi4py.MPI.get_vendor() is only present in later mpi4py versions. ___ Reply to this item at: ___ Message

[bug #25084] Running Model_Free on multi processors Fedora 20 complications

2016-09-30 Thread Edward d Auvergne
Follow-up Comment #7, bug #25084 (project relax): Maybe see mpi4py.MPI.get_vendor(). That will get you the exact MPI version that mpi4py is compiled against (though not its path). This might be worth adding to the relax information printout.

[bug #25133] Error using Dimer pdb files for model free

2016-09-30 Thread Edward d Auvergne
Update of bug #25133 (project relax): Status:None => Works For Me Assigned to:None => bugman Open/Closed:Open => Closed Operating System:

[bug #25133] Error using Dimer pdb files for model free

2016-09-30 Thread Edward d Auvergne
Follow-up Comment #1, bug #25133 (project relax): For discussions, see: https://mail.gna.org/public/relax-users/2016-09/msg00048.html https://mail.gna.org/public/relax-users/2016-09/msg00054.html and the subsequent thread. ___

[bug #25084] Running Model_Free on multi processors Fedora 20 complications

2016-09-30 Thread Edward d Auvergne
Follow-up Comment #5, bug #25084 (project relax): A correctly configured MPI system should result in relax printing out the introductory text within seconds. The problem is not from relax. ___ Reply to this item at:

[bug #24962] six System / functional tests faiiures against numpy 1.11.1 and scipy 0.18.0

2016-08-11 Thread Edward d Auvergne
Follow-up Comment #4, bug #24962 (project relax): Let's see how long it takes them to release 0.18.1. This bug is rather major and anyone using 0.18.0 should really update once it is fixed. In relax however it is only used in the frame order analysis, so it is not a major issue. The nquad()

[bug #24962] six System / functional tests faiiures against numpy 1.11.1 and scipy 0.18.0

2016-08-11 Thread Edward d Auvergne
Update of bug #24962 (project relax): Operating System:Mac OS X => All systems ___ Follow-up Comment #2: Hmmm, it looks like SciPy broke backwards compatibility with the scipy.integrate.dblquad()

[bug #24675] Superfluous dispersion curves for missing data.

2016-06-03 Thread Edward d Auvergne
Update of bug #24675 (project relax): Status: In Progress => Wont Fix Open/Closed:Open => Closed Summary: superfluous dispersion curves for missing data => Superfluous dispersion curves

[bug #24675] superfluous dispersion curves for missing data

2016-06-03 Thread Edward d Auvergne
Follow-up Comment #2, bug #24675 (project relax): Attaching a PDF file showing the dispersion curves for the CR72 model for residue 134. (file #27466) ___ Additional Item Attachment: File name: disp_CKIRD_134_N.pdf Size:24 KB

[sr #3345] Inversion recovery curve fitting - incorrect equation.

2016-06-03 Thread Edward d Auvergne
Update of sr #3345 (project relax): Status:None => Done Open/Closed:Open => Closed ___ Follow-up Comment #2: For discussions, see

[sr #3345] Inversion recovery curve fitting - incorrect equation.

2016-06-03 Thread Edward d Auvergne
Update of sr #3345 (project relax): Assigned to:None => bugman Operating System: GNU/Linux => All systems Summary: Inversion recovery curve fitting => Inversion recovery curve fitting - incorrect

[sr #3349] Relax GUI installation problem

2016-06-03 Thread Edward d Auvergne
Follow-up Comment #1, sr #3349 (project relax): Hi Sam, The problem is with the version of wxPython on your system. The "phoenix" versions are very, very new and are neither stable nor complete. This is a complete rewrite that is not compatible with older wxPython versions. I have not ported

[bug #24723] The mean RMSD from the structure.rmsd user function is incorrectly calculated - it should be a quadratic mean.

2016-06-02 Thread Edward d Auvergne
Update of bug #24723 (project relax): Status:None => Fixed Open/Closed:Open => Closed ___ Reply to this item at:

[bug #24723] The mean RMSD from the structure.rmsd user function is incorrectly calculated - it should be a quadratic mean.

2016-06-02 Thread Edward d Auvergne
URL: Summary: The mean RMSD from the structure.rmsd user function is incorrectly calculated - it should be a quadratic mean. Project: relax Submitted by: bugman Submitted on: Thu 02 Jun 2016 03:16:10 PM UTC

[bug #24601] R2eff dispersion model - missing data problem

2016-04-27 Thread Edward d Auvergne
Update of bug #24601 (project relax): Status: Confirmed => Fixed Open/Closed:Open => Closed ___ Reply to this item at:

[bug #24601] R2eff dispersion model - missing data problem

2016-04-27 Thread Edward d Auvergne
Update of bug #24601 (project relax): Operating System:*BSD => All systems Summary:missing data problem => R2eff dispersion model - missing data problem ___ Follow-up Comment #2:

[bug #24601] missing data problem

2016-04-27 Thread Edward d Auvergne
Update of bug #24601 (project relax): Status:None => Confirmed ___ Reply to this item at: ___ Message sent

[bug #24601] missing data problem

2016-04-27 Thread Edward d Auvergne
Update of bug #24601 (project relax): Assigned to:None => bugman ___ Reply to this item at: ___ Message sent

[bug #24300] Failure of the structure.read_pdb user function with merge=True and multiple structures and multiple models.

2016-01-11 Thread Edward d Auvergne
URL: Summary: Failure of the structure.read_pdb user function with merge=True and multiple structures and multiple models. Project: relax Submitted by: bugman Submitted on: Mon 11 Jan 2016 08:36:23 AM UTC

[bug #24300] Failure of the structure.read_pdb user function with merge=True and multiple structures and multiple models.

2016-01-11 Thread Edward d Auvergne
Update of bug #24300 (project relax): Status: In Progress => Fixed Open/Closed:Open => Closed ___ Reply to this item at:

[bug #24218] The alignment lables printed out by the align_tensor.matrix_angles user function are incorrect.

2015-12-21 Thread Edward d Auvergne
URL: Summary: The alignment lables printed out by the align_tensor.matrix_angles user function are incorrect. Project: relax Submitted by: bugman Submitted on: Mon 21 Dec 2015 10:04:21 AM UTC

[bug #24218] The alignment lables printed out by the align_tensor.matrix_angles user function are incorrect.

2015-12-21 Thread Edward d Auvergne
Update of bug #24218 (project relax): Status:None => Fixed Open/Closed:Open => Closed ___ Reply to this item at:

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne
Follow-up Comment #8, bug #24131 (project relax): Try running 'svn up' again. After creating the system test and making it pass, I found other system tests failing and fixed those (see comment #5 below). The behaviour should now be quite different, but I don't know if everything is fixed, so

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne
Update of bug #24131 (project relax): Status: Fixed => In Progress Open/Closed: Closed => Open ___ Reply to this item at:

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne
Follow-up Comment #12, bug #24131 (project relax): Ok, a new fix has been committed (see comment #11 below). Could you please check again? Note that the RelaxError from the fails_duplicate_interaction.py script should be there, as the interatomic N-H interaction is already defined.

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-12-01 Thread Edward d Auvergne
Update of bug #24131 (project relax): Status: In Progress => Fixed Open/Closed:Open => Closed ___ Follow-up Comment #14: No problems - this

[bug #23644] monte_carlo.error_analysis() does not update the mean value/expectation value from simulations

2015-11-30 Thread Edward d Auvergne
Update of bug #23644 (project relax): Category:None => relax's source code Specific analysis category:None => All analyses Status:None => Invalid Assigned to:

[sr #3303] Automatic back-calculation of spin relaxation data.

2015-11-30 Thread Edward d Auvergne
Update of sr #3303 (project relax): Status: In Progress => Done Open/Closed:Open => Closed ___ Follow-up Comment #2: For discussions, see:

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-11-30 Thread Edward d Auvergne
Update of bug #24131 (project relax): Status: Need Info => Fixed Open/Closed:Open => Closed ___ Reply to this item at:

[bug #23389] GUI tests segfaults in 3.3.7

2015-11-30 Thread Edward d Auvergne
Update of bug #23389 (project relax): Status:None => Postponed ___ Reply to this item at: ___ Message sent

[bug #22557] Monte-Carlo simulations for R1rho dispersion analysis, does not include randomization of R1.

2015-11-30 Thread Edward d Auvergne
Update of bug #22557 (project relax): Status:None => Postponed ___ Reply to this item at: ___ Message sent

[bug #22542] NS R1rho 2-site seems to be wrong implemented.

2015-11-30 Thread Edward d Auvergne
Update of bug #22542 (project relax): Status:None => Postponed ___ Reply to this item at: ___ Message sent

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-11-30 Thread Edward d Auvergne
Follow-up Comment #3, bug #24131 (project relax): I would have guessed this to be the problem, but I need to check why it is not skipped. The system test is important to check if the bug is fixed, and that it never returns. Cheers! ___

[bug #24131] BMRB export fails with 'SpinContainer' object has no attribute 's2'.

2015-11-30 Thread Edward d Auvergne
Update of bug #24131 (project relax): Specific analysis category:None => Model-free analysis Status:None => Need Info Assigned to:None => bugman Operating System:

[sr #3303] Automatic back-calculation of spin relaxation data.

2015-11-23 Thread Edward d Auvergne
Update of sr #3303 (project relax): Status:None => In Progress Assigned to:None => bugman Operating System: GNU/Linux => All systems Summary:

[bug #23933] 'RelaxWarning: comparison to `None` will result in an elementwise object comparison in the future' in modelfree

2015-10-20 Thread Edward d Auvergne
Update of bug #23933 (project relax): Assigned to:None => bugman Operating System: 64-bit MS Windows => All systems ___ Reply to this item at:

[bug #23933] 'RelaxWarning: comparison to `None` will result in an elementwise object comparison in the future' in modelfree

2015-10-20 Thread Edward d Auvergne
Update of bug #23933 (project relax): Category: GUI => relax's source code Status:None => Fixed Open/Closed:Open => Closed

[sr #3256] Using .rate Files for Relaxation Dispersion

2015-06-10 Thread Edward d Auvergne
Update of sr #3256 (project relax): Operating System: Mac OS = All systems ___ Follow-up Comment #1: Try having a look at the relax_disp.r2eff_read and relax_disp.r2eff_read_spin user funtions. This

[sr #3219] Help for inputting CPMG dispersion data from heigh list

2015-03-10 Thread Edward d Auvergne
Follow-up Comment #1, sr #3219 (project relax): I've just tested this out, and for the sequence.read user function it looks like the sep argument set to the comma ',' does not work. I'll create a bug report for this and fix it (by creating a system test using part of the data attached here).

[bug #23372] Comma separated files cannot be handled by the relax sequence.read user function.

2015-03-10 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23372 Summary: Comma separated files cannot be handled by the relax sequence.read user function. Project: relax Submitted by: bugman Submitted on: Tue 10 Mar 2015 08:10:48 AM UTC Category:

[bug #23372] Comma separated files cannot be handled by the relax sequence.read user function.

2015-03-10 Thread Edward d Auvergne
Update of bug #23372 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[sr #3219] Help for inputting CPMG dispersion data from heigh list

2015-03-10 Thread Edward d Auvergne
Follow-up Comment #5, sr #3219 (project relax): The problem of not handling commas was reported in bug #23372 (https://gna.org/bugs/?23372), the sequence.read failure with CSV files. I implemented the Sequence.test_bug_23372_read_csv system test to catch the problem using your Sam.csv file

[sr #3219] Help for inputting CPMG dispersion data from height list.

2015-03-10 Thread Edward d Auvergne
Update of sr #3219 (project relax): Operating System: Microsoft Windows = All systems ___ Reply to this item at: http://gna.org/support/?3219 ___ Message sent

[sr #3219] Help for inputting CPMG dispersion data from height list.

2015-03-10 Thread Edward d Auvergne
Update of sr #3219 (project relax): Status:None = Done Open/Closed:Open = Closed Summary: Help for inputting CPMG dispersion data from heigh list = Help for inputting CPMG

[bug #23295] PDB secondary structure HELIX and SHEET records not updated when merging molecules.

2015-02-20 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23295 Summary: PDB secondary structure HELIX and SHEET records not updated when merging molecules. Project: relax Submitted by: bugman Submitted on: Fri 20 Feb 2015 10:37:26 AM UTC Category:

[bug #23294] Automatic merging of PDB molecules results in an IndexError.

2015-02-20 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23294 Summary: Automatic merging of PDB molecules results in an IndexError. Project: relax Submitted by: bugman Submitted on: Fri 20 Feb 2015 08:21:01 AM UTC Category: relax's source code

[bug #23294] Automatic merging of PDB molecules results in an IndexError.

2015-02-20 Thread Edward d Auvergne
Update of bug #23294 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #23295] PDB secondary structure HELIX and SHEET records not updated when merging molecules.

2015-02-20 Thread Edward d Auvergne
Update of bug #23295 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #23293] PDB HETATM loading error - the last HETATM record is sometimes not read from the PDB file.

2015-02-19 Thread Edward d Auvergne
Update of bug #23293 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #23293] PDB HETATM loading error - the last HETATM record is sometimes not read from the PDB file.

2015-02-19 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23293 Summary: PDB HETATM loading error - the last HETATM record is sometimes not read from the PDB file. Project: relax Submitted by: bugman Submitted on: Thu 19 Feb 2015 01:17:04 PM UTC

[bug #23288] Failure of the structure.read_pdb user function when simultaneously merging multiple molecules from one file.

2015-02-17 Thread Edward d Auvergne
Update of bug #23288 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #23288] Failure of the structure.read_pdb user function when simultaneously merging multiple molecules from one file.

2015-02-17 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23288 Summary: Failure of the structure.read_pdb user function when simultaneously merging multiple molecules from one file. Project: relax Submitted by: bugman Submitted on: Tue 17 Feb 2015 08:43:02 AM UTC

[bug #23265] Failure of the edit buttons in the user function GUI windows.

2015-02-12 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23265 Summary: Failure of the edit buttons in the user function GUI windows. Project: relax Submitted by: bugman Submitted on: Thu 12 Feb 2015 05:33:39 PM UTC Category: GUI Specific analysis

[bug #23259] Broken user functions in the prompt UI - RelaxError: The user function 'X' has been renamed to 'Y'.

2015-02-09 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23259 Summary: Broken user functions in the prompt UI - RelaxError: The user function 'X' has been renamed to 'Y'. Project: relax Submitted by: bugman Submitted on: Mon 09 Feb 2015 09:44:35 AM UTC

[bug #23259] Broken user functions in the prompt UI - RelaxError: The user function 'X' has been renamed to 'Y'.

2015-02-09 Thread Edward d Auvergne
Update of bug #23259 (project relax): Status:None = Fixed Open/Closed:Open = Closed Release: 3.3.5 = 3.3.6

[sr #3211] Provide veusz plots as an alternative to grace

2015-02-06 Thread Edward d Auvergne
Follow-up Comment #1, sr #3211 (project relax): For discussions about this subject, see the thread at http://thread.gmane.org/gmane.science.nmr.relax.devel/7532. ___ Reply to this item at: http://gna.org/support/?3211

[sr #3210] relaxation experimental data and fitting curve plot

2015-02-04 Thread Edward d Auvergne
Follow-up Comment #3, sr #3210 (project relax): An example of the plots produced by the relax_disp.plot_disp_curve user function is in the relax file test_suite/shared_data/dispersion/Korzhnev_et_al_2005/relax_results/1H_SQ_CPMG/disp_9_N.agr.

[sr #3210] relaxation experimental data and fitting curve plot

2015-02-04 Thread Edward d Auvergne
Update of sr #3210 (project relax): Operating System: Mac OS = None ___ Reply to this item at: http://gna.org/support/?3210 ___ Message sent

[sr #3210] relaxation experimental data and fitting curve plot

2015-02-04 Thread Edward d Auvergne
Follow-up Comment #2, sr #3210 (project relax): One option might be to create something similar to the relax_disp.plot_disp_curve user function (http://www.nmr-relax.com/manual/relax_disp_plot_disp_curves.html). The grace.plot_curve user function could be implemented taking ideas from

[bug #23244] Missing one fitting parameter in relaxation curve fitting report.

2015-02-04 Thread Edward d Auvergne
Update of bug #23244 (project relax): Status: Confirmed = Fixed Assigned to:None = bugman Open/Closed:Open = Closed

[sr #3210] relaxation experimental data and fitting curve plot

2015-02-04 Thread Edward d Auvergne
Follow-up Comment #1, sr #3210 (project relax): Could you confirm that this is similar to the currently generated 'intensities.agr' file, except that the plotted curve is that of the fitted curve? This is complicated as the grace.write infrastructure does not currently support this. From the

[bug #23244] Missing one fitting parameter in relaxation curve fitting report.

2015-02-04 Thread Edward d Auvergne
Update of bug #23244 (project relax): Status: Need Info = Confirmed ___ Reply to this item at: http://gna.org/bugs/?23244 ___ Message sent

[bug #23244] Missing one fitting parameter in relaxation curve fitting report.

2015-02-03 Thread Edward d Auvergne
Update of bug #23244 (project relax): Specific analysis category:None = Relaxation curve-fitting Status:None = Need Info Operating System:None = All systems Summary:

[bug #23232] FAIL: test_create_diff_tensor_pdb_oblate (test_suite.system_tests.structure.Structure)

2015-02-02 Thread Edward d Auvergne
Update of bug #23232 (project relax): Status:None = Confirmed Assigned to:None = bugman ___ Reply to this item at:

[bug #23232] FAIL: test_create_diff_tensor_pdb_oblate (test_suite.system_tests.structure.Structure)

2015-02-02 Thread Edward d Auvergne
Update of bug #23232 (project relax): Status: Confirmed = Fixed Open/Closed:Open = Closed ___ Follow-up Comment #2: This is only a test

[bug #23189] Failure of the relax GUI tests with a segmentation fault - a wxPython 2.8 bug.

2015-01-15 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23189 Summary: Failure of the relax GUI tests with a segmentation fault - a wxPython 2.8 bug. Project: relax Submitted by: bugman Submitted on: Thu 15 Jan 2015 02:04:19 PM UTC Category: Test

[bug #23187] Deleting residue in GUI, and then open spin viewer crashes relax.

2015-01-14 Thread Edward d Auvergne
Follow-up Comment #7, bug #23187 (project relax): Ok, I've fixed the GUI code: http://article.gmane.org/gmane.science.nmr.relax.scm/24915 Now to work out how the error can be caught in the test! ___ Reply to this item at:

[bug #23186] Error calculation of individual parameter dw from Monte-Carlo, is based on first spin.

2015-01-14 Thread Edward d Auvergne
Follow-up Comment #6, bug #23186 (project relax): I would suggest the following (which would require a lot of testing and checking, as it may kill the R2eff model): $ svn diff specific_analyses/relax_disp/api.py Index: specific_analyses/relax_disp/api.py

[bug #23187] Deleting residue in GUI, and then open spin viewer crashes relax.

2015-01-14 Thread Edward d Auvergne
Follow-up Comment #9, bug #23187 (project relax): Unfortunately I don't think that this bug can be caught in the relax test suite as the wxPython RuntimeError handler seems to be completely incompatible with the Python unittest framework.

[bug #23187] Opening the spin viewer GUI window, deleting a residue, and then reopening the spin viewer crashes relax.

2015-01-14 Thread Edward d Auvergne
Update of bug #23187 (project relax): Status:None = Fixed Assigned to:None = bugman Open/Closed:Open = Closed Summary:

[task #7873] Write wrapper function to nmrglue, to read .ft2 files and process them.

2015-01-14 Thread Edward d Auvergne
Follow-up Comment #94, task #7873 (project relax): When I run the Nmrglue system tests in Python 2, they pass. However in Python 3 I see: $ python3 ./relax -s --time Nmrglue Echoing of user function calls has been enabled. = = System / functional tests =

[bug #23187] Deleting residue in GUI, and then open spin viewer crashes relax.

2015-01-14 Thread Edward d Auvergne
Follow-up Comment #1, bug #23187 (project relax): I cannot reproduce the bug with the following steps: 1) Start relax in GUI mode. 2) Open the prompt window. 3) Type: pipe.create('test', 'mf') residue.create(res_num=1) residue.create(res_num=2) residue.delete(':2') 4) Close the prompt

[bug #23187] Deleting residue in GUI, and then open spin viewer crashes relax.

2015-01-14 Thread Edward d Auvergne
Follow-up Comment #2, bug #23187 (project relax): I also have no problem on 64-bit Linux with wxPython 2.9.4.1 gtk2 (classic). ___ Reply to this item at: http://gna.org/bugs/?23187 ___

[bug #23017] Multidimensional numpy arrays are not being stored as IEEE 754 arrays in the XML state and results files.

2014-12-02 Thread Edward d Auvergne
URL: http://gna.org/bugs/?23017 Summary: Multidimensional numpy arrays are not being stored as IEEE 754 arrays in the XML state and results files. Project: relax Submitted by: bugman Submitted on: Tue 02 Dec 2014 07:52:23 PM UTC

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-29 Thread Edward d Auvergne
Update of task #7415 (project relax): Status: Postponed = Completed Percent Complete: 50% = 100% Open/Closed:Open = Closed

[task #4124] Update the Mail Archive (http://mail-archive.com/) to include all of the mailing list messages.

2014-11-29 Thread Edward d Auvergne
Update of task #4124 (project relax): Status:None = Completed Open/Closed:Open = Closed ___ Reply to this item at:

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-27 Thread Edward d Auvergne
Follow-up Comment #8, task #7415 (project relax): For more discussions about this task, see the thread at http://thread.gmane.org/gmane.science.nmr.relax.devel/3693. ___ Reply to this item at: http://gna.org/task/?7415

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-27 Thread Edward d Auvergne
Update of task #7415 (project relax): Should be Finished on: Fri 15 Jul 2011 04:00:00 AM UTC = Thu 01 Jan 2015 12:00:00 AM UTC Category:None = relax's source code ___ Reply to this item at:

[sr #3195] Fitting of saturation recovery experiment.

2014-11-26 Thread Edward d Auvergne
Update of sr #3195 (project relax): Status:None = Duplicate Assigned to:None = bugman Open/Closed:Open = Closed Operating System:

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Update of task #7415 (project relax): Percent Complete: 0% = 50% ___ Follow-up Comment #1: A better formatted thread of the old discussions is

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Follow-up Comment #2, task #7415 (project relax): This was asked for as a support request at https://gna.org/support/?3195. ___ Reply to this item at: http://gna.org/task/?7415 ___ Message

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Follow-up Comment #3, task #7415 (project relax): The original discussion thread in the original submission can be better read from http://thread.gmane.org/gmane.science.nmr.relax.devel/3217. ___ Reply to this item at:

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Follow-up Comment #4, task #7415 (project relax): Note that the inversion-recovery branch is now too old - it was branched from r13061 of relax 1.3. As the relax source code has changed and been rearranged hugely since then, to resurrect the branch will require creating a new branch (maybe

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Follow-up Comment #5, task #7415 (project relax): Note that any developments here will also affect the relaxation dispersion analysis in relax. ___ Reply to this item at: http://gna.org/task/?7415

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Follow-up Comment #6, task #7415 (project relax): Note that for development in the inversion-recovery branch, that there should be a slightly different design of the target function for simplifying this. There should be one target function in target_functions/relax_fit.c per function type, and

[task #7415] Implement support for inversion-recovery R1 curve fitting

2014-11-26 Thread Edward d Auvergne
Follow-up Comment #7, task #7415 (project relax): The hardest part of this task would be to create synthetic data for the 8 different exponential curves identified and implemented by Séb, or at least a subset of these. And then to create 8 separate system tests to check that the implementation

[bug #22963] Using '@N*' to define the interatomic interactions for a model-free analysis fails when using non-backbone 15N spins.

2014-11-17 Thread Edward d Auvergne
URL: http://gna.org/bugs/?22963 Summary: Using '@N*' to define the interatomic interactions for a model-free analysis fails when using non-backbone 15N spins. Project: relax Submitted by: bugman Submitted on: Mon 17 Nov 2014 10:08:56 AM

[bug #22961] Loading of relaxation data fails with IndexError: list index out of range.

2014-11-16 Thread Edward d Auvergne
URL: http://gna.org/bugs/?22961 Summary: Loading of relaxation data fails with IndexError: list index out of range. Project: relax Submitted by: bugman Submitted on: Mon 17 Nov 2014 07:55:51 AM UTC Category: relax's

[bug #22801] Failure of the relax test suite on Python 2.5.

2014-11-11 Thread Edward d Auvergne
Update of bug #22801 (project relax): Status: In Progress = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #22730] Model-free auto-analysis - relax stops and quits at the polate step.

2014-11-11 Thread Edward d Auvergne
Update of bug #22730 (project relax): Status: Need Info = Works For Me Open/Closed:Open = Closed ___ Follow-up Comment #21: Closing this bug as

[bug #22540] The Relax Controller does not follow output when doing Monte-Carlo simulations.

2014-11-11 Thread Edward d Auvergne
Update of bug #22540 (project relax): Status:None = Fixed Assigned to:None = bugman Open/Closed:Open = Closed

[bug #21599] allow import of nmr data from ccpn projects (optionally also export)

2014-11-11 Thread Edward d Auvergne
Update of bug #21599 (project relax): Status:None = Postponed ___ Follow-up Comment #2: This task, rather than bug, has been postponed until a future date (see the mention of v3 of CCPN

[bug #22937] Failure of the Relax_disp.test_estimate_r2eff_err_auto system test on Python 2.5.

2014-11-10 Thread Edward d Auvergne
URL: http://gna.org/bugs/?22937 Summary: Failure of the Relax_disp.test_estimate_r2eff_err_auto system test on Python 2.5. Project: relax Submitted by: bugman Submitted on: Mon 10 Nov 2014 05:18:21 PM UTC Category: Test

[bug #22937] Failure of the Relax_disp.test_estimate_r2eff_err_auto system test on Python 2.5.

2014-11-10 Thread Edward d Auvergne
Update of bug #22937 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #22938] Failure of the test suite in the relax GUI.

2014-11-10 Thread Edward d Auvergne
URL: http://gna.org/bugs/?22938 Summary: Failure of the test suite in the relax GUI. Project: relax Submitted by: bugman Submitted on: Mon 10 Nov 2014 05:48:53 PM UTC Category: GUI Specific analysis category: None

[bug #22938] Failure of the test suite in the relax GUI.

2014-11-10 Thread Edward d Auvergne
Follow-up Comment #1, bug #22938 (project relax): For the system test part of the test suite, the error is: Traceback (most recent call last): File /data/relax/relax-trunk/gui/relax_gui.py, line 573, in run_test_suite runner.run_all_tests() File

[bug #22938] Failure of the test suite in the relax GUI.

2014-11-10 Thread Edward d Auvergne
Update of bug #22938 (project relax): Status:None = Fixed Open/Closed:Open = Closed ___ Reply to this item at:

[bug #22939] Failure of the test suite in the relax GUI with ImportError: No module named backend_wxagg.

2014-11-10 Thread Edward d Auvergne
URL: http://gna.org/bugs/?22939 Summary: Failure of the test suite in the relax GUI with ImportError: No module named backend_wxagg. Project: relax Submitted by: bugman Submitted on: Mon 10 Nov 2014 05:59:56 PM UTC

[bug #22939] Failure of the test suite in the relax GUI with ImportError: No module named backend_wxagg.

2014-11-10 Thread Edward d Auvergne
Follow-up Comment #1, bug #22939 (project relax): This issue can be reproduced as follows: 1) Start the relax GUI. 2) Open the relax prompt window (using View-relax prompt for example). 3) Type import pylab as plt This will result in: relax import pylab as plt Traceback (most recent call

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