CPUNEP error with older nep.txt
Here is a mwe that terminates without any output on master branch for me, but works fine on my laptop which has older calorine version.
from ase.io import read
from calorine.calculators import CPUNEP
calc = CPUNEP('nep.txt')
atoms = read('MAPI_a-a-c+_magnus-SCAN.xyz')
atoms.calc = calc
print(atoms.get_potential_energy())
ping @elindgren, any thoughts?