if ReportTest.GetNumberOfErrors() > 10:
print "*** Too many errors - giving up! ***"
break
print_version(1)
element = "Cu"
latconst = ase.data.reference_states[ase.data.atomic_numbers[element]]['a']
atoms = FaceCenteredCubic(directions=[[1,0,0],[0,1,1],[0,0,1]], size=(9,7,5),
symbol=element, debug=0)
atoms.set_calculator(EMT(minimum_image=True))
epot = atoms.get_potential_energy()
nblist = atoms.get_calculator().get_neighborlist()
count = {}
for lst in nblist:
n = len(lst)
try:
count[n] += 1
except KeyError:
count[n] = 1
# print "Histogram:"
numbers = count.keys()
numbers.sort()
sum = 0
for i in numbers:
#print i, count[i]
sum += i*count[i]
from asap3 import *
from ase.lattice.cubic import FaceCenteredCubic
from asap3.testtools import ReportTest
atoms = FaceCenteredCubic(directions=[[1,0,0],[0,1,0],[0,0,1]],
size=(6,6,6), symbol="Cu")
atoms.set_calculator(EMT())
f1 = atoms.get_forces()
atoms.set_calculator(EMT())
f2 = atoms.get_forces()
maxdev = abs(f2 - f1).max()
print maxdev
ReportTest("Max error 1:", maxdev, 0.0, 1e-6)
atoms2 = Atoms(atoms)
if atoms2.get_calculator() is None:
# Slightly old ase
atoms2.set_calculator(atoms.get_calculator())
f2 = atoms2.get_forces()
maxdev = abs(f2 - f1).max()
print maxdev
ReportTest("Max error 2:", maxdev, 0.0, 1e-6)
f2 = atoms.get_forces()
maxdev = abs(f2 - f1).max()
print maxdev
ReportTest("Max error 1:", maxdev, 0.0, 1e-6)
