inputupdate.py

import os
import re
import pandas as pd
import numpy as np
import shutil
import subprocess
import multiprocessing

with open(os.path.join('base','input.py')) as infile:
    input_file = infile.read()

base_directory = 'binding_energies'
def directory(carbon,oxygen):
    return os.path.join(base_directory, "c{:.3f}o{:.3f}".format(carbon,oxygen))

def make_input(binding_energies):
    """
    Make an input file for the given (carbon,oxygen) tuple (or iterable) of binding energies
    and return the name of the directory in which it is saved.
    """
    print('start of make input')
    carbon, oxygen = binding_energies
    output = input_file
    out_dir = directory(carbon, oxygen)
    carbon_string = "'C':({:f}, 'eV/molecule')".format(carbon)
    output = re.sub("'C':\(.*?, 'eV/molecule'\)", carbon_string, output)
    oxygen_string = "'O':({:f}, 'eV/molecule')".format(oxygen)
    output = re.sub("'O':\(.*?, 'eV/molecule'\)", oxygen_string, output)
    os.path.exists(out_dir) or os.makedirs(out_dir)
    out_file = os.path.join(out_dir, 'input.py')
    with open(out_file,'w') as outfile:
        outfile.write(output)
    shutil.copy(os.path.join('base','run.sh'), out_dir)
    return out_dir

carbon_range = (-7.5, -2.0)
oxygen_range = (-6.5, -1.5)
grid_size = 9
mesh  = np.mgrid[carbon_range[0]:carbon_range[1]:grid_size*1j, oxygen_range[0]:oxygen_range[1]:grid_size*1j]

experiments = mesh.reshape((2,-1)).T

list(map(make_input, experiments))