from jarvis.analysis.structure.neighbors import NeighborsAnalysis
from jarvis.core.atoms import Atoms
import numpy as np
import os
import matplotlib.pyplot as plt
plt.switch_backend('agg')
[docs]def test_nbors():
box = [[5.493642, 0, 0], [0, 5.493642, 0], [0, 0, 5.493642]]
elements = ["Si", "Si", "Si", "Si", "Si", "Si", "Si", "Si"]
coords = [
[0, 0, 0],
[0.25, 0.25, 0.25],
[0.000000, 0.500000, 0.500000],
[0.250000, 0.750000, 0.750000],
[0.500000, 0.000000, 0.500000],
[0.750000, 0.250000, 0.750000],
[0.500000, 0.500000, 0.000000],
[0.750000, 0.750000, 0.250000],
]
coords = np.array(coords)
# box = [[2.715, 2.715, 0], [0, 2.715, 2.715], [2.715, 0, 2.715]]
# coords = [[0, 0, 0], [0.25, 0.25, 0.25]]
# elements = ["Si", "Si"]
Si = Atoms(lattice_mat=box, coords=coords, elements=elements)
nbr = NeighborsAnalysis(Si)
nb = nbr.get_all_distributions
tmp = round((nb["rdf"][-3]), 2)
assert (tmp) == (4.08)
nbr.get_rdf(plot=True)
# nbr.ang_dist(nbor_info=info,plot=True)
nbr.ang_dist_first(plot=True)
nbr.ang_dist_second(plot=True)
nbr.get_ddf(plot=True)
angs = nbr.atomwise_angle_dist()
ardf = nbr.atomwise_radial_dist()
cmd = "rm *.png"
os.system(cmd)