Enable pawly refinement batch processing for GSASII GUI

[MohamedAlmaki]

Description of work

This PR introduces batch processing of focused files for Pawly refinement in the GSASII GUI. The interface now supports handling multiple files at once, producing three output files per input, similar to single-file processing. Currently, the plot results are only available for the last refinement, but ideally, they should be generated for all files. This feature will be implemented in the future.

Closes #39606

To test:

Follow GSASII test instructions but using multiple focused files (i.e. 305793-305795): https://developer.mantidproject.org/Testing/EngineeringDiffraction/EngineeringDiffractionTestGuide.html

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[RichardWaiteSTFC]

Thanks for this - I was able to batch process a sequence of runs in GSASII tab (for single and multiple spectra grouping).

Aside from some small comments below there are a few more things required:

1. If you run a refinement with an all_banks.prm and two .gss files with one spectrum each (i.e. bank_1 and bank_2) you get this error

GSAS-II call failed with error: Traceback (most recent call last):
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 522, in load_pwd_from_reader
    Iparm1, Iparm2 = instprm
    ^^^^^^^^^^^^^^
ValueError: too many values to unpack (expected 2)

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 273, in <module>
    main()
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 244, in main
    add_histograms(data_files, gsas_project, instrument_files, number_of_regions)
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 45, in add_histograms
    project.add_powder_histogram(
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 980, in add_powder_histogram
    histname, new_names, pwdrdata = load_pwd_from_reader(r, iparams,
                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 524, in load_pwd_from_reader
    Iparm1, Iparm2 = load_iprms(instprm, reader, bank=bank)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 504, in load_iprms
    raise G2ImportException("Instrument parameter file has {} banks, select one with instbank param."
GSASIIscriptable.G2ImportException: Instrument parameter file has 2 banks, select one with instbank param.

This was previously possible but won't be after this change - that's as expected but the error needs to be caught. I think the relevant code is here

mantid/qt/python/mantidqtinterfaces/mantidqtinterfaces/Engineering/gui/engineering_diffraction/tabs/gsas2/model.py

Lines 571 to 577 in cabd02b

	def understand_data_structure(self) -> None:
	self.x_limits.data_x_min = []
	self.x_limits.data_x_max = []
	number_of_regions = 0
	for input_file in self.file_paths.data_files:
	loop_focused_workspace = LoadGSS(Filename=input_file, OutputWorkspace="GSASII_input_data", EnableLogging=False)
	for workspace_index in range(loop_focused_workspace.getNumberHistograms()):

2. I think the unit tests in test_gsas2_model.py need to be updated to cover this new functionality.

3. I think the manual testing insturctions need to be updated (or another test added)
   

   mantid/dev-docs/source/Testing/EngineeringDiffraction/EngineeringDiffractionTestGuide.rst

   Line 283 in 53bc962

   Test 11

4. I think this section of the GUI docs need updating
   

   mantid/docs/source/interfaces/diffraction/Engineering Diffraction.rst

   Line 220 in 53bc962

   GSAS-II Refinement

I'm happy for 3-4 to be done as maintenance!

[RichardWaiteSTFC]

Thanks for this - nice idea to try call GSAS only once but not sure this is working as expected.

1. The logic checking the .rpm and .gss files correctly errors for a for all_banks.prm files with single spectra .gss files, but it also errors for e.g. bank_1.prm and multiple bank_1.gss and bank_1.prm and a single all_banks.gss
   The latter error is not handled

GSAS-II call failed with error: Traceback (most recent call last):
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 522, in load_pwd_from_reader
    Iparm1, Iparm2 = instprm
    ^^^^^^^^^^^^^^
ValueError: too many values to unpack (expected 2)

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 267, in <module>
    main()
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 238, in main
    add_histograms(data_files, gsas_project, instrument_files, number_of_regions, banks_per_file)
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 46, in add_histograms
    project.add_powder_histogram(
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 980, in add_powder_histogram
    histname, new_names, pwdrdata = load_pwd_from_reader(r, iparams,
                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 524, in load_pwd_from_reader
    Iparm1, Iparm2 = load_iprms(instprm, reader, bank=bank)
    ^^^^^^^^^^^^^^
ValueError: not enough values to unpack (expected 2, got 0)

2. It looks to me like it's only refining one set of lattice parameters over multiple runs/spectra (though it is refining instrument parameters for each spectra)

[RichardWaiteSTFC]

Works great thanks so much - just a question about the tests but otherwise happy to approve!

[RichardWaiteSTFC]

Thanks - I'm approving this PR as working wonderfully!
Additional unit tests will be added as a maintenance issue #40007