def download(command, file_name):
base_url = 'http://www.quantum-machine.org/gdml/' + (
'data/npz/' if command == 'dataset' else 'models/')
request = urllib2.urlopen(base_url + file_name)
file = open(file_name, 'wb')
filesize = int(request.info().getheaders("Content-Length")[0])
size = 0
block_sz = 1024
while True:
buffer = request.read(block_sz)
if not buffer:
break
size += len(buffer)
file.write(buffer)
ui.progr_bar(size,
filesize,
disp_str='Downloading: %s (%s bytes)' %
(file_name, filesize))
print ''
file.close()
sys.exit(
ui.fail_str('[FAIL]') +
' Dataset \'%s\' already exists.' % dataset_file_name)
R = dataset['R']
z = dataset['z']
F = dataset['F']
lattice = dataset['lattice'] if 'lattice' in dataset else None
try:
with open(dataset_file_name, 'w') as file:
n = R.shape[0]
for i, r in enumerate(R):
e = np.squeeze(dataset['E'][i]) if 'E' in dataset else None
f = dataset['F'][i, :, :]
ext_xyz_str = io.generate_xyz_str(r, z, e=e, f=f,
lattice=lattice) + '\n'
file.write(ext_xyz_str)
progr = float(i) / (n - 1)
ui.progr_bar(i, n - 1, disp_str='Exporting %d data points...' % n)
except IOError:
sys.exit("ERROR: Writing xyz file failed.")
print()