tutorial_data.py

import random
import os

import numpy as np

import qml

def get_energies(filename, key="dft"):
    """ Returns a dictionary with heats of formation for each xyz-file.
    """

    f = open(filename, "r")
    lines = f.readlines()
    f.close()

    energies = dict()

    for line in lines:
        tokens = line.split()

        xyz_name = tokens[0]
        hof = float(tokens[1])
        dftb = float(tokens[2])

        if key=="dft":
            energies[xyz_name] = hof

        elif key=="delta":
            energies[xyz_name] = hof - dftb
        else:
            energies[xyz_name] = hof

    return energies

qm7_dft_energy = get_energies("hof_qm7.txt", key="dft")
qm7_delta_energy = get_energies("hof_qm7.txt", key = "delta")

compounds = [qml.Compound(xyz="qm7/"+f) for f in sorted(os.listdir("qm7/"))]

for mol in compounds:
    mol.properties = qm7_dft_energy[mol.name]
    mol.properties2 = qm7_delta_energy[mol.name]

random.seed(666)
random.shuffle(compounds)

energy_pbe0 = np.array([mol.properties for mol in compounds])
energy_delta = np.array([mol.properties2 for mol in compounds])