1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
|
import sys
from ase.calculators.emt import EMT
from ase.ga.relax_attaches import VariansBreak
from ase.io import read, write
from ase.optimize import BFGS
fname = sys.argv[1]
print(f'Now relaxing {fname}')
a = read(fname)
a.calc = EMT()
dyn = BFGS(a, trajectory=None, logfile=None)
vb = VariansBreak(a, dyn)
dyn.attach(vb.write)
dyn.run(fmax=0.05)
a.info['key_value_pairs']['raw_score'] = -a.get_potential_energy()
write(fname[:-5] + '_done.traj', a)
print(f'Done relaxing {fname}')
|
