def xrd(self, ):
import os
os.chdir(r"D:\Desktop\VASP practical\workdir")
from pymatgen import Lattice, Structure
from pymatgen.analysis.diffraction.xrd import XRDCalculator
from IPython.display import Image, display
from pymatgen.ext.matproj import MPRester
mpr = MPRester()
mp_id = self.mp_id
structure = mpr.get_structure_by_material_id(mp_id)
c = XRDCalculator()
print(c)
c.show_plot(structure)
print(os.getcwd())
def xrd(self, ):
import os
from pymatgen import Lattice, Structure
from pymatgen.analysis.diffraction.xrd import XRDCalculator
from IPython.display import Image, display
from pymatgen import Structure, Lattice, MPRester, Molecule
ass = self.cif_route
print(ass)
# os.chdir(r"D:\Desktop\VASP practical\Input")
# print (os.getcwd())
# Note that you must provide your own API Key, which can
# be accessed via the Dashboard at materialsproject.org
#mpr = MPRester()#密钥
molecule = Molecule.from_file(ass)
structure = molecule.get_boxed_structure(self.a, self.b, self.c)
print(structure)
os.chdir(r"D:\Desktop\VASP practical\Input")
print(os.getcwd())
c = XRDCalculator()
c.show_plot(structure)
print(os.getcwd())
def xrd(self, ):
import os
from pymatgen import Lattice, Structure
from pymatgen.analysis.diffraction.xrd import XRDCalculator
from IPython.display import Image, display
from pymatgen.io.cif import CifParser
ass = self.cif_route
print(ass)
# os.chdir(r"E:\VASP practical\Input")
# print (os.getcwd())
# Note that you must provide your own API Key, which can
# be accessed via the Dashboard at materialsproject.org
#mpr = MPRester()#密钥
struct = CifParser(ass)
structure = struct.get_structures()[0]
print(structure)
os.chdir(r"E:\VASP practical\Input")
print(os.getcwd())
c = XRDCalculator()
c.show_plot(structure)
print(os.getcwd())
#%%
import os
from pymatgen.analysis.diffraction.xrd import XRDCalculator
from pymatgen import Structure
os.chdir('/home/jinho93/arsnide/ZnAs/15700/opti/dos')
calc = XRDCalculator(symprec=1e-1)
s = Structure.from_file('POSCAR')
pat = calc.get_pattern(s, two_theta_range=(0, 90))
calc.show_plot(s)
# %%
import numpy as np
import matplotlib.pyplot as plt
from scipy.interpolate import interp1d
from scipy.ndimage import gaussian_filter1d
f = interp1d(pat.x, pat.y, kind='linear')
xnew = np.linspace(20, 70, 1000)
plt.plot(xnew, f(xnew))
ynew = gaussian_filter1d(f(xnew), 10)
plt.plot(xnew, ynew)
plt.xlim(20, 70)
np.savetxt('/home/jinho93/xrd.dat', np.transpose([pat.x, pat.y]))
# %%
