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def test_element_operators(seed):
import numpy as np
from ase import Atoms
from ase.ga.element_crossovers import OnePointElementCrossover
# set up the random number generator
rng = np.random.RandomState(seed)
a1 = Atoms('SrSrSrBaClClClClBrBrBrBr')
a1.info['confid'] = 1
a2 = Atoms('CaCaMgBaFFFFFFFF')
a2.info['confid'] = 2
cations = ['Sr', 'Ba', 'Ca', 'Mg']
anions = ['Cl', 'F', 'Br']
op = OnePointElementCrossover([cations, anions], [3, 2], [.25, .5],
rng=rng)
a3, desc = op.get_new_individual([a1, a2])
syms = a3.get_chemical_symbols()
assert len(set([i for i in syms if i in cations])) < 4
assert len(set([i for i in syms if i in anions])) < 3
from ase.ga.element_mutations import RandomElementMutation
op = RandomElementMutation([cations, anions], [3, 2], [.25, .5], rng=rng)
a4, desc = op.get_new_individual([a1])
syms = a4.get_chemical_symbols()
assert len(set([i for i in syms if i in cations])) < 4
assert len(set([i for i in syms if i in anions])) < 3
op = RandomElementMutation(anions, 2, .5, rng=rng)
a4, desc = op.get_new_individual([a2])
syms = a4.get_chemical_symbols()
assert len(set([i for i in syms if i in anions])) == 2
from ase.ga.element_mutations import MoveDownMutation
from ase.ga.element_mutations import MoveUpMutation
from ase.ga.element_mutations import MoveRightMutation
from ase.ga.element_mutations import MoveLeftMutation
a1 = Atoms('SrSrClClClCl')
a1.info['confid'] = 1
op = MoveDownMutation(cations, 2, .5, rng=rng)
a2, desc = op.get_new_individual([a1])
a2.info['confid'] = 2
syms = a2.get_chemical_symbols()
assert 'Ba' in syms
assert len(set(syms)) == 3
op = MoveUpMutation(cations, 1, 1., rng=rng)
a3, desc = op.get_new_individual([a2])
syms = a3.get_chemical_symbols()
assert 'Ba' not in syms
assert len(set(syms)) == 2
cations = ['Co', 'Ni', 'Cu']
a1 = Atoms('NiNiBrBr')
a1.info['confid'] = 1
op = MoveRightMutation(cations, 1, 1., rng=rng)
a2, desc = op.get_new_individual([a1])
a2.info['confid'] = 2
syms = a2.get_chemical_symbols()
assert len(set(syms)) == 2
assert len([i for i in syms if i == 'Cu']) == 2
op = MoveLeftMutation(cations, 2, .5, rng=rng)
a3, desc = op.get_new_individual([a2])
syms = a3.get_chemical_symbols()
from ase.ga import set_raw_score, get_raw_score
assert len(set(syms)) == 3
set_raw_score(a3, 5.0)
assert get_raw_score(a3) == 5.0
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