[bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread anonymous
URL: http://gna.org/bugs/?18789 Summary: no error values using relax_fit.py with non-duplicated spectra Project: relax Submitted by: None Submitted on: Wed 05 Oct 2011 03:07:16 PM UTC Category: None

Re: [bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread Edward d'Auvergne
Hi Elio, Thanks for submitting a bug report. I tried to run the script, but there was a slight problem. Could you attach the other data files to the bug report as well? You only need the first 1 or 2 data lines, i.e. the entire 500.xpk file should look like: label dataset sw sf 1H 15N

[bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread Edward d Auvergne
Update of bug #18789 (project relax): Status:None = Need Info Assigned to:None = bugman ___ Follow-up Comment #1: This was first

[bug #18790] UnboundLocalError: local variable 'spin_id' referenced before assignment

2011-10-05 Thread anonymous
URL: http://gna.org/bugs/?18790 Summary: UnboundLocalError: local variable 'spin_id' referenced before assignment Project: relax Submitted by: None Submitted on: Wed 05 Oct 2011 04:07:25 PM UTC Category: relax's source

[bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread Edward d Auvergne
Update of bug #18789 (project relax): Status: Need Info = Confirmed ___ Reply to this item at: http://gna.org/bugs/?18789 ___ Message sent

Re: [bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread Edward d'Auvergne
Ah, it's in the Grace file! I didn't see this before. The rx.out does contain the errors, though these are quite large, probably due to another problem. I'll look into this now. Cheers, Edward On 5 October 2011 18:17, Elio Cino ec...@uwo.ca wrote: Did the relaxation rates also have

[bug #18790] RelaxError: Negative error for spin, minimization not possible

2011-10-05 Thread Edward d Auvergne
Update of bug #18790 (project relax): Assigned to:None = bugman Summary: UnboundLocalError: local variable 'spin_id' referenced before assignment = RelaxError: Negative error for spin, minimization not possible

[bug #18790] RelaxError: Negative error for spin, minimization not possible

2011-10-05 Thread Edward d Auvergne
Update of bug #18790 (project relax): Status:None = Confirmed ___ Reply to this item at: http://gna.org/bugs/?18790 ___ Message sent

[bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread Edward d Auvergne
Update of bug #18789 (project relax): Status: Confirmed = Fixed Open/Closed:Open = Closed Operating System:None = All systems

[bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread anonymous
Follow-up Comment #7, bug #18789 (project relax): Great Edward! So was this in fact a bug? If so, how do I go about getting the fix? Thanks. ___ Reply to this item at: http://gna.org/bugs/?18789

Re: [bug #18789] no error values using relax_fit.py with non-duplicated spectra

2011-10-05 Thread Edward d'Auvergne
Hi, There are two options for obtaining this fix. The first is to wait until I release relax version 1.3.13. I will first try to eliminate the bug reported by Vitaly Vostri, and then make a release. I also have a meeting next week I need to prepare for, so I will not be able to release the new

[bug #18790] RelaxError: Negative error for spin, minimization not possible

2011-10-05 Thread Edward d Auvergne
Update of bug #18790 (project relax): Status: Confirmed = Fixed Open/Closed:Open = Closed Operating System: GNU/Linux = All systems