[GSAS-II] BUG report

[Ivo Alxneit]

Dear all

I noted two BUGS in GSASII, the second when I tried to make my .gpx (100
histogram, 3 phases) project smaller (2 histograms only) to be able to
mail it. My configuration is printed at the top of the attached error_log.

First BUG:
- increase the number of BG terms from 5 to seven in histogram _00 and
then File->Copy->set to all
- sequential refine
- do not refine BG terms in histogram _00 and then File->Copy Flags_>set
to all
- sequential refine crashed with


GPX load successful. Last saved with GSAS-II revision 4806
save to file: test.gpx
project save successful
Traceback (most recent call last):
  File
"/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line
5147, in OnRefine
    self.OnSeqRefine(event)
  File
"/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line
5328, in OnSeqRefine
    errmsg, warnmsg = G2stIO.ReadCheckConstraints(self.GSASprojectfile)
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIstrIO.py",
line 281, in ReadCheckConstraints
    histVary,histDict,controlDict = GetHistogramData(Histograms,Print=False)
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIstrIO.py",
line 3348, in GetHistogramData
    Type,bakDict,bakVary = GetBackgroundParms(hId,Background)
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIstrIO.py",
line 3177, in GetBackgroundParms
    backDict[':'+str(hId)+':Back File'] = Background[1]['background
PWDR'][0]
TypeError: 'bool' object is not subscriptable
wrote file /home/alxneit/share/miniconda3/envs/gsas/GSASII/config.py




Second BUG:
- set histograms used to _00 and _01 only in all three phases (keep only
first two histograms)
- delete data entries (all histograms but first two)
	
	-> first four histograms are kept in data tree (_03 and _04 are spurious)

- sequential refine

	-> seems to work but a lot of warnings (errors?) appear in the terminal
window (see log file attached).

If needed for debugging I can make the original .gpx available but it is
too large to attache here (25MB)

Thanks for the help
gruss / ivo
-- 
Dr. Ivo Alxneit
Applied Catalysis and Spectroscopy Group
Bioenergy and Catalysis Laboratory        phone: +41 56 310 4092
Paul Scherrer Institute                     fax: +41 56 310 2688
CH-5232 Villigen                      gnupg key: 0x515E30C7
Switzerland
https://www.psi.ch/acs/
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(gsas) alxneit at triolite:~/private/data/12_21$ GSAS-II binary directory: /home/alxneit/share/miniconda3/envs/gsas/GSASII/bindist
8 values read from config file /home/alxneit/share/miniconda3/envs/gsas/GSASII/config.py
10:15:34: Debug: Adding duplicate image handler for 'Windows bitmap file'
Python module versions loaded:
  Python:     3.7.9 from /home/alxneit/share/miniconda3/envs/gsas/bin/python
  wx:         4.0.4  
  matplotlib: 3.3.2  
  numpy:      1.19.2  
  scipy:      1.5.2  
  OpenGL:     3.1.1a1  
  Image:      8.0.1 (PIL or Pillow)
  Platform:   linux 64bit x86_64
  Max threads:2
Latest GSAS-II revision (from .py files): 4806 (SVN version 4806)

loading from file: orig.gpx
GPX load successful. Last saved with GSAS-II revision 4419
wrote file /home/alxneit/share/miniconda3/envs/gsas/GSASII/config.py
save to file: orig.gpx
project save successful
save to file: /home/alxneit/private/data/12_21/test.gpx
project save successful
save to file: /home/alxneit/private/data/12_21/test.gpx
project save successful
Starting Sequential Refinement

Refining with PWDR lfposc200_00.xye
SVD problem(s) likely from:
  2:0:C(10,0), :0:DisplaceX
Note highly correlated parameters:
 ** :0:Zero and :0:DisplaceX (@99.99%)
  wR =    5.24%, chi**2 =      226.619, reduced chi**2 =   0.20, last delta chi = -0.0021, last shft/sig = ?

Refining with PWDR lfposc200_01.xye
SVD problem(s) likely from:
  2:1:C(8,0), 2:1:C(10,0)
Note highly correlated parameters:
 ** :1:Zero and :1:DisplaceX (@99.99%)
  wR =    5.23%, chi**2 =      226.467, reduced chi**2 =   0.20, last delta chi = -0.0053, last shft/sig = ?

Refining with PWDR lfposc200_02.xye
Error: not found!

Refining with PWDR lfposc200_03.xye
Error: not found!

Refining with PWDR lfposc200_04.xye
Error: not found!

Refining with PWDR lfposc200_05.xye
Error: not found!

Refining with PWDR lfposc200_06.xye
Error: not found!

Refining with PWDR lfposc200_07.xye
Error: not found!

Refining with PWDR lfposc200_08.xye
Error: not found!

Refining with PWDR lfposc200_09.xye
Error: not found!

Refining with PWDR lfposc200_10.xye
Error: not found!

Refining with PWDR lfposc200_11.xye
Error: not found!

Refining with PWDR lfposc200_12.xye
Error: not found!

Refining with PWDR lfposc200_13.xye
Error: not found!

Refining with PWDR lfposc200_14.xye
Error: not found!

Refining with PWDR lfposc200_15.xye
Error: not found!

Refining with PWDR lfposc200_16.xye
Error: not found!

Refining with PWDR lfposc200_17.xye
Error: not found!

Refining with PWDR lfposc200_18.xye
Error: not found!

Refining with PWDR lfposc200_19.xye
Error: not found!

Refining with PWDR lfposc200_20.xye
Error: not found!

Refining with PWDR lfposc200_21.xye
Error: not found!

Refining with PWDR lfposc200_22.xye
Error: not found!

Refining with PWDR lfposc200_23.xye
Error: not found!

Refining with PWDR lfposc200_24.xye
Error: not found!

Refining with PWDR lfposc200_25.xye
Error: not found!

Refining with PWDR lfposc200_26.xye
Error: not found!

Refining with PWDR lfposc200_27.xye
Error: not found!

Refining with PWDR lfposc200_28.xye
Error: not found!

Refining with PWDR lfposc200_29.xye
Error: not found!

Refining with PWDR lfposc200_30.xye
Error: not found!

Refining with PWDR lfposc200_31.xye
Error: not found!

Refining with PWDR lfposc200_32.xye
Error: not found!

Refining with PWDR lfposc200_33.xye
Error: not found!

Refining with PWDR lfposc200_34.xye
Error: not found!

Refining with PWDR lfposc200_35.xye
Error: not found!

Refining with PWDR lfposc200_36.xye
Error: not found!

Refining with PWDR lfposc200_37.xye
Error: not found!

Refining with PWDR lfposc200_38.xye
Error: not found!

Refining with PWDR lfposc200_39.xye
Error: not found!

Refining with PWDR lfposc200_40.xye
Error: not found!

Refining with PWDR lfposc200_41.xye
Error: not found!

Refining with PWDR lfposc200_42.xye
Error: not found!

Refining with PWDR lfposc200_43.xye
Error: not found!

Refining with PWDR lfposc200_44.xye
Error: not found!

Refining with PWDR lfposc200_45.xye
Error: not found!

Refining with PWDR lfposc200_46.xye
Error: not found!

Refining with PWDR lfposc200_47.xye
Error: not found!

Refining with PWDR lfposc200_48.xye
Error: not found!

Refining with PWDR lfposc200_49.xye
Error: not found!

Refining with PWDR lfposc200_50.xye
Error: not found!

Refining with PWDR lfposc200_51.xye
Error: not found!

Refining with PWDR lfposc200_52.xye
Error: not found!

Refining with PWDR lfposc200_53.xye
Error: not found!

Refining with PWDR lfposc200_54.xye
Error: not found!

Refining with PWDR lfposc200_55.xye
Error: not found!

Refining with PWDR lfposc200_56.xye
Error: not found!

Refining with PWDR lfposc200_57.xye
Error: not found!

Refining with PWDR lfposc200_58.xye
Error: not found!

Refining with PWDR lfposc200_59.xye
Error: not found!

Refining with PWDR lfposc200_60.xye
Error: not found!

Refining with PWDR lfposc200_61.xye
Error: not found!

Refining with PWDR lfposc200_62.xye
Error: not found!

Refining with PWDR lfposc200_63.xye
Error: not found!

Refining with PWDR lfposc200_64.xye
Error: not found!

Refining with PWDR lfposc200_65.xye
Error: not found!

Refining with PWDR lfposc200_66.xye
Error: not found!

Refining with PWDR lfposc200_67.xye
Error: not found!

Refining with PWDR lfposc200_68.xye
Error: not found!

Refining with PWDR lfposc200_69.xye
Error: not found!

Refining with PWDR lfposc200_70.xye
Error: not found!

Refining with PWDR lfposc200_71.xye
Error: not found!

Refining with PWDR lfposc200_72.xye
Error: not found!

Refining with PWDR lfposc200_73.xye
Error: not found!

Refining with PWDR lfposc200_74.xye
Error: not found!

Refining with PWDR lfposc200_75.xye
Error: not found!

Refining with PWDR lfposc200_76.xye
Error: not found!

Refining with PWDR lfposc200_77.xye
Error: not found!

Refining with PWDR lfposc200_78.xye
Error: not found!

Refining with PWDR lfposc200_79.xye
Error: not found!

Refining with PWDR lfposc200_80.xye
Error: not found!

Refining with PWDR lfposc200_81.xye
Error: not found!

Refining with PWDR lfposc200_82.xye
Error: not found!

Refining with PWDR lfposc200_83.xye
Error: not found!

Refining with PWDR lfposc200_84.xye
Error: not found!

Refining with PWDR lfposc200_85.xye
Error: not found!

Refining with PWDR lfposc200_86.xye
Error: not found!

Refining with PWDR lfposc200_87.xye
Error: not found!

Refining with PWDR lfposc200_88.xye
Error: not found!

Refining with PWDR lfposc200_89.xye
Error: not found!

Refining with PWDR lfposc200_90.xye
Error: not found!

Refining with PWDR lfposc200_91.xye
Error: not found!

Refining with PWDR lfposc200_92.xye
Error: not found!

Refining with PWDR lfposc200_93.xye
Error: not found!

Refining with PWDR lfposc200_94.xye
Error: not found!

Refining with PWDR lfposc200_95.xye
Error: not found!

Refining with PWDR lfposc200_96.xye
Error: not found!

Refining with PWDR lfposc200_97.xye
Error: not found!

Refining with PWDR lfposc200_98.xye
Error: not found!

Refining with PWDR lfposc200_99.xye
Error: not found!
Read from file:/home/alxneit/private/data/12_21/test.bak1.gpx
Save to file  :/home/alxneit/private/data/12_21/test.gpx
GPX file merge completed
 Sequential refinement results are in file: /home/alxneit/private/data/12_21/test.lst
 ***** Sequential refinement successful *****
GPX load successful. Last saved with GSAS-II revision 4806
Traceback (most recent call last):
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line 5147, in OnRefine
    self.OnSeqRefine(event)
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line 5396, in OnSeqRefine
    SelectDataTreeItem(self,sId)
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line 8826, in SelectDataTreeItem
    UpdateSeqResults(G2frame,data)
  File "/home/alxneit/share/miniconda3/envs/gsas/GSASII/GSASIIdataGUI.py", line 7955, in UpdateSeqResults
    hId = Histograms[name]['hId']
KeyError: 'PWDR lfposc200_02.xye'
save to file: /home/alxneit/private/data/12_21/test.gpx
project save successful

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