debug refinement test

Author: briantoby

.github/workflows/reftest.yml

@@ -0,0 +1,80 @@
+# perform a GSAS-II refinement using GSASIIscriptable and tutorial
+# data
+
+import os
+import sys
+import tempfile
+import numpy.testing as npt
+home = os.path.dirname(__file__)
+work = tempfile.gettempdir()
+
+import importlib.util
+G2loc = None
+try: 
+    G2loc = importlib.util.find_spec('GSASII.GSASIIscriptable')
+except ModuleNotFoundError:
+    print('ModuleNotFound for GSASII.GSASIIscriptable')
+
+if G2loc is None: # fixup path if GSASII not installed into Python
+    print('GSAS-II not installed in Python; Hacking sys.path')
+    sys.path.append(os.path.dirname(home))
+
+import GSASII
+import GSASII.GSASIIscriptable as G2sc
+
+def test_refine():
+    def testR(msg,w1,w2):
+        print(f"*** {msg}: Rwp(h1)={h1.residuals['wR']:.5f}, Rwp(h2)={h2.residuals['wR']:.5f}")
+        npt.assert_allclose([h1.residuals['wR'],h2.residuals['wR']],
+                            [w1,w2], rtol=0.0001)
+
+    print('test_refine(): test a small refinement')
+    dataloc = lambda fil: os.path.join(home,'testinp',fil)
+    workloc = lambda fil: os.path.join(work,fil)
+    gpx = G2sc.G2Project(newgpx=workloc('test_scripting.gpx'))
+    # setup step 1: add two histograms to the project
+    h1 = gpx.add_powder_histogram(dataloc("PBSO4.XRA"),dataloc("INST_XRY.PRM"),
+                                         fmthint='GSAS powder')
+    h2 = gpx.add_powder_histogram(dataloc("PBSO4.CWN"),dataloc("inst_d1a.prm"),
+                                         fmthint='GSAS powder')
+    # setup step 2: add a phase and link it to the previous histograms
+    phase0 = gpx.add_phase(dataloc("PbSO4-Wyckoff.cif"),
+                               phasename="PbSO4", histograms=[h1,h2])
+    gpx.set_Controls('cycles', 0)
+    gpx.save('test1.gpx')
+    gpx.save('test2.gpx')
+    gpx.refine()
+    testR('Before fitting',96.681098,99.748994)
+    # 
+    h1.set_refinements({'Limits': [16.,158.4]})
+    h2.set_refinements({'Limits': [19.,153.]})
+    gpx.set_Controls('cycles', 8)
+    gpx.save('test3.gpx')
+    h1.set_refinements({"Background": { "no. coeffs": 6, "refine": True }})
+    h2.set_refinements({"Background": { "no. coeffs": 3, "refine": True }})
+    gpx.save('test4.gpx')
+    gpx.refine()
+    testR('Fit scale & bkg',40.64193551740201,18.6189841945785)
+    #
+    phase0.set_refinements({'Cell':True})
+    phase0.set_HAP_refinements({'HStrain':True},[h2])
+    gpx.refine()
+    testR('Fit cells',30.072804646662338,15.014744642359773)
+    #
+    phase0.set_HAP_refinements({'Mustrain':{'refine':True}},[h1])
+    #phase0.set_HAP_refinements({'Size':{'refine':True}},[h1])
+    h1.set_refinements({"Sample Parameters": {"Shift": True}})
+    h2.set_refinements({"Sample Parameters":["DisplaceX","DisplaceY"]})
+    phase0.set_refinements({"Atoms":{"all":"XU"}})
+    gpx.refine()
+    testR('add Mustrain, Shift, Displace[XY], atomic X & Uiso',
+              12.66845815113383,6.695761603085025)
+    #
+    h1.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
+    h2.set_refinements({'Instrument Parameters': ['U', 'V', 'W']})
+    gpx.refine()
+    testR('add UVW',10.518485346229324,4.495180030877684)
+    print('OK')
+    
+if __name__ == '__main__':
+    test_refine()