[GSAS-II] BUG report (sequential refinement when number of phases changes

[Ivo Alxneit]

Dear all

I am trying a sequential refinement where the number of phases changes
in the sequence (contribution of one of the phases becomes negligible at
some point). The phases are defined in the order LSCO, CuO, Cu.
Histogram "PWDR data_5630.xye" to "PWDR data_6240.xye" do not contain
CuO so I have set "Histograms used" accordingly in this phase. I get the
errors below depending on what order I run the refinement. So it looks
to me as if at some point GSASII iterates through all phases
(enumerate?) as LSCO, CuO, Cu = 0,1,2 and then tries to access the
non-existing phase 1. This happens with scriptable and also in the GUI.


With normal refinement order selected:

Refining with PWDR data_5630.xye
Traceback (most recent call last):
  File "../run_sub.py", line 18, in <module>
    pro.refine()
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIscriptable.py",
line 1888, in refine
    self._seqrefine()
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIscriptable.py",
line 1912, in _seqrefine
    OK,Msg = G2strMain.SeqRefine(self.filename,None)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMain.py", line
490, in SeqRefine
    refPlotUpdate=refPlotUpdate)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMain.py", line
89, in RefineCore
    refPlotUpdate=refPlotUpdate)
  File "/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIImath.py",
line 164, in HessianLSQ
    M = func(x0,*args)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
3952, in errRefine
    varylist,Histogram,Phases,calcControls,pawleyLookup)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
3186, in getPowderProfile
    Dij = GetDij(phfx,SGData,parmDict)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
2976, in GetDij
    HSvals = [parmDict[phfx+name] for name in G2spc.HStrainNames(SGData)]
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
2976, in <listcomp>
    HSvals = [parmDict[phfx+name] for name in G2spc.HStrainNames(SGData)]
KeyError: '1:630:D11'


With "reverse order" selected:

GSAS-II binary directory: /fast_home/alxneit/miniconda3/envs/gsas/GSASII/bin
7 values read from config file /home/alxneit/.G2local/config.py
gpx file saved as
/home/alxneit/local_data/gsas_try_fitCu/plus_CuO_Cu/c_reverse/batch_04.gpx
Multiprocessing with 4 cores enabled
Starting Sequential Refinement

Refining with PWDR data_6240.xye
Traceback (most recent call last):
  File "./run_sub.py", line 18, in <module>
    pro.refine()
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIscriptable.py",
line 1888, in refine
    self._seqrefine()
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIscriptable.py",
line 1912, in _seqrefine
    OK,Msg = G2strMain.SeqRefine(self.filename,None)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMain.py", line
490, in SeqRefine
    refPlotUpdate=refPlotUpdate)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMain.py", line
89, in RefineCore
    refPlotUpdate=refPlotUpdate)
  File "/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIImath.py",
line 164, in HessianLSQ
    M = func(x0,*args)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
3952, in errRefine
    varylist,Histogram,Phases,calcControls,pawleyLookup)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
3186, in getPowderProfile
    Dij = GetDij(phfx,SGData,parmDict)
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
2976, in GetDij
    HSvals = [parmDict[phfx+name] for name in G2spc.HStrainNames(SGData)]
  File
"/fast_home/alxneit/miniconda3/envs/gsas/GSASII/GSASIIstrMath.py", line
2976, in <listcomp>
    HSvals = [parmDict[phfx+name] for name in G2spc.HStrainNames(SGData)]
KeyError: '1:1240:D11'


My configuration:
GSAS-II binary directory: /fast_home/alxneit/miniconda3/envs/gsas/GSASII/bin
7 values read from config file /home/alxneit/.G2local/config.py
Python module versions loaded:
  Python:     3.7.3
  wx:         4.0.4
  matplotlib: 3.1.0
  numpy:      1.16.4
  scipy:      1.2.1
  OpenGL:     3.1.1a1
  PIL.Image:  6.0.0
  Platform:   linux 64bit x86_64
This is GSAS-II revision 4040


gruss and thanks for any help
p.s. the attached demo.gpx is a minimum project to demonstrate the bug
-- 
Dr. Ivo Alxneit
Catalysis for Energy 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/ceg/
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