def main():
data_folder = FOLDER
index_file = INDEX
msg.info("Fetching molecules", 2)
molecules = QChemResultsReader.fetch_from_folder(data_folder, BASIS)
#molecules = XYZFileReader.read_folder(data_folder, basis=BASIS)[:300] # todo calculate full list!!
msg.info("Starting SCF Calculation", 2)
if len(molecules) > FRACTION:
msg.info("Too many samples. Doing SCF calculations batchwise ...", 2)
number_of_batches = int(np.ceil(len(molecules) / FRACTION))
# if dataset is too large do calculation in subsets
for i in range(number_of_batches):
msg.info(
"Starting Subset {0}/{1}".format(i + 1, number_of_batches), 2)
folder = data_folder + "/SubSet_" + str(i + 1) + "/"
try:
subset = molecules[i * FRACTION:(i + 1) * FRACTION]
if not os.path.exists(folder):
os.mkdir(folder)
S, P, F = do_scf_runs(subset)
msg.info("Exporting Results", 1)
msg.info("S & P ...", 1)
np.save(folder + "S" + PREFIX + ".npy", S)
np.save(folder + "P" + PREFIX + ".npy", P)
np.save(folder + "F" + PREFIX + ".npy", F)
msg.info("Molecules ...", 1)
np.save(folder + "molecules" + PREFIX + ".npy", subset)
except Exception as ex:
msg.error("Something went wrong: " + str(ex))
else:
S, P, F = do_scf_runs(molecules)
msg.info("Exporting Results", 2)
msg.info("S & P ...", 1)
np.save(data_folder + "S" + PREFIX + ".npy", S)
np.save(data_folder + "P" + PREFIX + ".npy", P)
np.save(data_folder + "F" + PREFIX + ".npy", F)
msg.info("Molecules ...", 1)
np.save(data_folder + "molecules" + PREFIX + ".npy", molecules)
msg.info("All Done. ", 2)
def main():
S, P = np.load("butadien/data/dataset.npy")
dataset = Dataset(S, P, split_test=0.25)
msg.info("Starting grid search ", 2)
with open(log_file, "w") as f:
info = "===============================\n"
info += str(datetime.now()) + "\n\n"
f.write(info)
structures = sample_structures()
for structure in uniquifiy(structures):
try:
investigate_structure(dataset, structure)
except Exception as ex:
msg.error("Something went wrong during investigation: " + str(ex))