find_cutoff_energies_radius.py

# script to read cutoff_radius_energy.txt files generated by my castep_pseudopotential_convergence_test script
# written by Pascal Salzbrenner, pts28@cam.ac.uk

import sys

# get paths to the directories where the two calculations were run as inputs
first_path = sys.argv[1].rstrip("/")
second_path = sys.argv[2].rstrip("/")

# get structure names
first_structure = first_path.split("/")[-1]
second_structure = second_path.split("/")[-1]

# set up dictionaries containing as key-value pairs the cutoff radius and the cutoff energy
first_dict = {}
second_dict = {}

# read info from files
first_file = open("{}/cutoff_radius_energy.txt".format(first_path), "r")
second_file = open("{}/cutoff_radius_energy.txt".format(second_path), "r")

# skip first line (comment line)
first_file.readline()
second_file.readline()

#radius in Bohr is used

for line in first_file:
    data = line.split()
    first_dict[float(data[0])] = int(data[-1])

for line in second_file:
    data = line.split()
    second_dict[float(data[0])] = int(data[-1])

first_file.close()
second_file.close()

# set up list for the data for all radii calculated in both structures
common_radii = []

# compare dictionaries
for radius, energy in first_dict.items():
    if radius in second_dict.keys():
        common_radii.append((radius, energy, second_dict[radius]))

# write out the data
outfile = open("common_calculations_{}_{}_cutoff_radius_energy.txt".format(first_structure, second_structure), "w")

for data in common_radii:
    outfile.write("{} {} {}\n".format(data[0], data[1], data[2]))

outfile.close()