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
|
def test_standardcomparator():
from ase.ga.standard_comparators import (InteratomicDistanceComparator,
EnergyComparator, RawScoreComparator,
SequentialComparator)
from ase import Atoms
from ase.calculators.singlepoint import SinglePointCalculator
from ase.ga import set_raw_score
a1 = Atoms('AgAgAg', positions=[[0, 0, 0], [1.5, 0, 0], [1.5, 1.5, 0]])
a2 = Atoms('AgAgAg', positions=[[0, 0, 0], [1.4, 0, 0], [1.5, 1.5, 0]])
e1 = 1.0
e2 = 0.8
a1.calc = SinglePointCalculator(a1, energy=e1)
a2.calc = SinglePointCalculator(a2, energy=e2)
comp1 = InteratomicDistanceComparator(n_top=3,
pair_cor_cum_diff=0.03,
pair_cor_max=0.7,
dE=0.3)
assert comp1.looks_like(a1, a2)
comp2 = InteratomicDistanceComparator(n_top=3,
pair_cor_cum_diff=0.03,
pair_cor_max=0.7,
dE=0.15)
assert not comp2.looks_like(a1, a2)
comp3 = InteratomicDistanceComparator(n_top=3,
pair_cor_cum_diff=0.02,
pair_cor_max=0.7,
dE=0.3)
assert not comp3.looks_like(a1, a2)
hard_E_comp = EnergyComparator(dE=1.0)
assert hard_E_comp.looks_like(a1, a2)
soft_E_comp = EnergyComparator(dE=.01)
assert not soft_E_comp.looks_like(a1, a2)
set_raw_score(a1, .1)
set_raw_score(a2, .27)
rs_comp = RawScoreComparator(0.15)
assert not rs_comp.looks_like(a1, a2)
comp1 = SequentialComparator([hard_E_comp, rs_comp], [0, 0])
assert not comp1.looks_like(a1, a2)
comp2 = SequentialComparator([hard_E_comp, rs_comp], [0, 1])
assert comp2.looks_like(a1, a2)
|
