source: Examples/scripts/python/myscript.py @ 4917

#!/usr/bin/env python


import os
import json
import sys
import GSASIIscriptable as G2sc


datafile = sys.argv[1]
database, dataname = os.path.split(datafile)
if len(sys.argv) > 2:
    projname = sys.argv[2]
else:
    projname = os.path.join('/home/odonnell/amno2_data_from_box/refinements/',
                            dataname.replace('.chi', '.gpx'))

instprms = '/home/odonnell/amno2_data_from_box/refined_box_data_100.instprm'
phasefile = '/home/odonnell/amno2_data_from_box/smaller-with-oxygen.cif'
refinementsfile = '/home/odonnell/amno2_data_from_box/alpha-mno2-new.json'

proj = G2sc.G2Project(filename=projname)
hist = proj.add_powder_histogram(datafile, instprms)
phase = proj.add_phase(phasefile, histograms=[hist])

with open(refinementsfile) as rf:
    refs = json.load(rf)

proj.do_refinements(refs['refinements'])
proj.save()