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GeezerVison is showing github.com — tutorial/tutorial_data.py at master · qmlcode/tutorial Expand file tree/ Copy pathtutorial_data.pyMore file actions 48 lines (33 loc) · 1.08 KB / Copy pathtutorial_data.pyFile metadata and controls48 lines (33 loc) · 1.08 KB 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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]) |
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