def generate_diffraction_plot(args): s = Structure.from_file(args.filenames[0]) c = XRDCalculator() if args.outfile: c.get_xrd_plot(s).savefig(args.outfile[0]) else: c.show_xrd_plot(s)
def generate_diffraction_plot(args): s = Structure.from_file(args.filenames[0]) c = XRDCalculator() if args.outfile: c.get_xrd_plot(s).savefig(args.outfile[0]) else: c.show_xrd_plot(s)
def calculate(self, structure, show=False): c = XRDCalculator(wavelength=self.wavelength) xrd_pattern = c.get_xrd_pattern(AseAtomsAdaptor.get_structure(structure)) if show: c.show_xrd_plot(AseAtomsAdaptor.get_structure(structure)) descriptor_data = dict(descriptor_name=self.name, descriptor_info=str(self), xrd_pattern=xrd_pattern) structure.info['descriptor'] = descriptor_data return structure
from pymatgen.io.vaspio import Vasprun vr=Vasprun("vasprun.xml") structure0=vr.structures[0] structure1=vr.structures[391] from pymatgen.analysis.diffraction.xrd import XRDCalculator c = XRDCalculator() c.show_xrd_plot(structure0) c.show_xrd_plot(structure1)