tutorial/tutorial_data.py at master · qmlcode/tutorial · GitHub

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importrandom
importos

importnumpyasnp

importqml

defget_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()

forlineinlines:
tokens=line.split()

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

ifkey=="dft":
energies[xyz_name] =hof

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

returnenergies

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) forfinsorted(os.listdir("qm7/"))]

formolincompounds:
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.propertiesformolincompounds])
energy_delta=np.array([mol.properties2formolincompounds])