1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
|
# fmt: off
import numpy as np
from ase import Atoms
from ase.ga import get_raw_score, set_raw_score
from ase.ga.element_crossovers import OnePointElementCrossover
from ase.ga.element_mutations import (
MoveDownMutation,
MoveLeftMutation,
MoveRightMutation,
MoveUpMutation,
RandomElementMutation,
)
def test_element_operators(seed):
# 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({i for i in syms if i in cations}) < 4
assert len({i for i in syms if i in anions}) < 3
op = RandomElementMutation([cations, anions], [3, 2], [.25, .5], rng=rng)
a4, _desc = op.get_new_individual([a1])
syms = a4.get_chemical_symbols()
assert len({i for i in syms if i in cations}) < 4
assert len({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({i for i in syms if i in anions}) == 2
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()
assert len(set(syms)) == 3
set_raw_score(a3, 5.0)
assert get_raw_score(a3) == 5.0
|
