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# creates: test.txt
import runpy
from pathlib import Path
import numpy as np
# Monkey-patch view() to avoid ASE-GUI windows popping up:
import ase.visualize
ase.visualize.view = lambda *args, **kwargs: None
def run(script):
return runpy.run_path(Path('selfdiffusion') / script)
def run_and_get_ptp_energy(script):
dct = run(script)
energy = np.ptp([i.get_potential_energy() for i in dct['images']])
return energy
e1 = run_and_get_ptp_energy('neb1.py')
assert abs(e1 - 0.111) < 0.002
e2 = run_and_get_ptp_energy('neb2.py')
assert abs(e2 - 0.564) < 0.002
e3 = run_and_get_ptp_energy('neb3.py')
assert abs(e3 - 0.239) < 0.002
with open('test.txt', 'w') as fd:
print(e1, e2, e3, file=fd)
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