reiterating asap3 implementation

import matplotlib.pyplot as plt

import json

from scipy.optimize import curve_fit, root_scalar

from ase.calculators.emt import EMT

#from asap3 import EMT, EMTRasmussenParameters, EMT2013

#from ase.calculators.emt import EMT

from asap3 import EMT, EMTRasmussenParameters, EMT2013

from ase.lattice.cubic import FaceCenteredCubic, BodyCenteredCubic, SimpleCubic

from ase.io import Trajectory, read

from ase.optimize import FIRE

if __name__ == '__main__':

    os.makedirs(os.path.dirname(directory), exist_ok=True)

    #relax initial structur

    lattice_const = float(input("Lattice constant for fcc: "))

    lattice_const = 3.61 # float(input("Lattice constant for fcc: "))

    #with open("data_min_energy/lattice_consts", "r") as file: #load lattice constant

    #    lattice_const_dict = json.load(file) 

    #lattice_const = lattice_const_dict['W_2nd_ord']['fcc']

    strain_high = float(input("Enter value for highest strain (e.g. 0.02): ")) 

    strain_low = float(input("Enter value for lowest (negative) strain (e.g. -0.02)")) 

    N = int(input("How many data points should be evaluated (e.g. 50): "))

    strain_high = 0.02 # float(input("Enter value for highest strain (e.g. 0.02): ")) 

    strain_low = -0.02 #float(input("Enter value for lowest (negative) strain (e.g. -0.02)")) 

    N =50 # int(input("How many data points should be evaluated (e.g. 50): "))

    cell = FaceCenteredCubic('Cu', latticeconstant=lattice_const, size=(3,3,3))

    cell.calc = EMT()

    # cell.calc = EMT(EMTRasmussenParameters()) in case other parameters need to be used