def download_by_batch(batch_num):
t1 = time.time()
with qr.QMPYRester() as q:
kwargs = {
'limit': PAGE_LIMIT,
'offset': batch_num * PAGE_LIMIT,
'element_set': 'He',
'icsd': 'T',
'fields': 'entry_id,icsd_id,unit_cell,sites',
}
data = q.get_oqmd_phases(verbose=False, **kwargs)
t2 = time.time()
if batch_num == 0:
print('Size of query dataset is %d.' % data['count'])
with open('query_files/query_' + str(batch_num) + '.json',
'w') as json_file:
json.dump(data['results'], json_file, indent=2)
print('Loading Batch %d time %.3f seconds' % (batch_num, t2 - t1))
if data['next']:
return True
else:
return False
def test_rester_optimade_by_id_output(self):
with qr.QMPYRester() as q:
data = q.get_optimade_structure_by_id(id=4061139,
fields='id,chemical_formula')
self.assertEqual(data, {
'id': 4061139,
'chemical_formula': 'Cs1Ho1S4Si1'
})
def download_by_batch(batch_num):
t1 = time.time()
with qr.QMPYRester() as q:
kwargs = {'limit':PAGE_LIMIT,
'offset': batch_num*PAGE_LIMIT,
'elements': 'He',
'fields':'_oqmd_entry_id,_oqmd_unit_cell,_oqmd_sites',
}
data = q.get_optimade_structures(verbose=False, **kwargs)
t2 = time.time()
if batch_num == 0:
print('Size of query dataset is %d.'%data['meta']['data_available'])
with open('query_files/query_'+str(batch_num)+'.json', 'w') as json_file:
json.dump(data['data'], json_file, indent=2)
print('Loading Batch %d time %.3f seconds'%(batch_num, t2-t1))
if data['links']['next']:
return True
else:
return False
def test_rester_oqmdapi_output_dict(self):
with qr.QMPYRester() as q:
kwargs = {'limit': '1'}
data = q.get_oqmd_phases(verbose=False, **kwargs)
self.assertTrue(isinstance(data, dict))
def test_rester_oqmdapi_by_id_output(self):
with qr.QMPYRester() as q:
data = q.get_oqmd_phase_by_id(fe_id=4061139, fields='name')
self.assertEqual(data, {'name': 'CsHoSiS4'})
def test_rester_oqmdapi_phase_space_output_dict(self):
with qr.QMPYRester() as q:
data = q.get_oqmd_phase_space('Pd-O')
self.assertTrue(isinstance(data, dict))