xtbGrabE

#!/usr/bin/env python3

# xtbGrabE -- A small python script to make a csv file of all total free energies found.
# Nicholas Hadler - nhadler@berkeley.edu
# March 21th, 2022

import os
import re
import csv


def energy_extractor():
    dir = os.getcwd()

    header = ["file", "total free energy (eH)"]
    df = open("free_energies.csv", "w", newline="", encoding="UTF8")
    writer = csv.writer(df)
    writer.writerow(header)

    for file in os.listdir(dir):
        if file.endswith("_dir"):
            subdir = dir + "/" + file + "/"
            for subfile in os.listdir(subdir):
                if subfile.startswith("out_"):
                    file_dir = subdir + "/" + subfile
                    with open(file_dir) as f:
                        for line in f:
                            if re.search("TOTAL FREE ENERGY", line):
                                energy = line.rpartition("        ")[2]
                                energy_line = [file[:-4], energy[:-8]]
                                writer.writerow(energy_line)

    df.close()


if __name__ == "__main__":
    energy_extractor()