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from myqueue.task import task
def create_tasks():
t1 = task('cu_calc.py', cores=4, tmax='1h')
t2 = task('cu_plot.py', deps=t1, creates='cu.png')
t3 = task('cu_agts.py', deps=t1)
return [t1, t2, t3]
def check():
import numpy as np
from ase.io import read
energies = []
k = 20
for name in ['ITM', 'FD-0.05', 'MV-0.2']:
e = read(f'Cu-{name}-{k}.txt').get_potential_energy()
energies.append(e)
# Extrapolate TM:
e19 = read('Cu-TM-19.txt').get_potential_energy()
e20 = read('Cu-TM-20.txt').get_potential_energy()
e = np.polyval(np.polyfit([20**-2, 19**-2], [e20, e19], 1), 0)
energies.append(e)
assert max(energies) - min(energies) < 0.001
if __name__ == '__main__':
check()
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