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test_q6.py
36 lines (30 loc) · 1.18 KB
/
test_q6.py
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import pytest
import os
import numpy as np
import pyscal.core as pc
import pyscal.crystal_structures as pcs
def test_q_6():
atoms, boxdims = pcs.make_crystal('fcc', repetitions = [4, 4, 4])
sys = pc.System()
sys.box = boxdims
sys.atoms = atoms
#sys.get_neighbors(method = 'voronoi')
sys.find_neighbors(method = 'cutoff', cutoff=0.9)
sys.calculate_q(6)
q = sys.get_qvals(6)
assert np.round(np.mean(np.array(q)), decimals=2) == 0.57 , "Calculated q4 value is wrong!"
sys.calculate_q(6, only_averaged=True)
q = sys.get_qvals(6, averaged=True)
assert np.round(np.mean(np.array(q)), decimals=2) == 0.57 , "Calculated q4 value is wrong!"
def test_q_6_voro():
atoms, boxdims = pcs.make_crystal('fcc', repetitions = [4, 4, 4])
sys = pc.System()
sys.box = boxdims
sys.atoms = atoms
sys.find_neighbors(method = 'voronoi')
sys.calculate_q(6)
q = sys.get_qvals(6)
assert np.round(np.mean(np.array(q)), decimals=2) == 0.57 , "Calculated q4 value is wrong!"
sys.calculate_q(6, only_averaged=True)
q = sys.get_qvals(6, averaged=True)
assert np.round(np.mean(np.array(q)), decimals=2) == 0.57 , "Calculated q4 value is wrong!"