File: ga_fcc_alloys_start.py

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python-ase 3.26.0-2
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import random

from ase import Atoms
from ase.ga.data import PrepareDB

metals = ['Al', 'Au', 'Cu', 'Ag', 'Pd', 'Pt', 'Ni']

population_size = 10

# Create database
db = PrepareDB('fcc_alloys.db', population_size=population_size, metals=metals)

# Create starting population
for i in range(population_size):
    atoms_string = [random.choice(metals) for _ in range(4)]
    db.add_unrelaxed_candidate(
        Atoms(atoms_string), atoms_string=''.join(atoms_string)
    )