update_cantera_simulations.py

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

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

base_directory = 'large-grid'
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.
    """
    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, 'simulations.py')
    with open(out_file,'w') as outfile:
        outfile.write(output)
    shutil.copy(os.path.join('base','runsimulations.sh'), out_dir)
    return out_dir

carbon_range = (-7.5, -2)
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))

base_directory = 'small-grid'
carbon_range = (-7.5, -5.5)
oxygen_range = (-5.25, -3.25)
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))