def test_get_kvec_abscissa2(self):
"""Can we get the bandstructure and extract the kvector info"""
latticeinfo = {'type': 'FCC', 'param': 1.}
lat = Lattice(latticeinfo)
database = Database()
src = 'test_dftbutils/bs'
get_bandstructure({'workroot': '.'}, database, src, 'test', latticeinfo=latticeinfo)
kLines = database.get_item('test', 'kLines')
bands = database.get_item('test', 'bands')
logger.debug('Bands.shape: {}'.format(bands.shape))
logger.debug('kLines : {}'.format(kLines))
xx, xt, xl = get_kvec_abscissa(lat, kLines)
refxl = ['X', 'Γ', 'K', 'L', 'Γ']
refxt = [0, 6.28319, 12.94751, 16.79516, 22.23656]
self.assertListEqual(xl, refxl)
nptest.assert_almost_equal(xt, refxt, 5)
self.assertAlmostEqual(xx[-1], xt[-1])
self.assertEqual(len(xx), kLines[-1][-1]+1)
def test_database(self):
"""Can we update model DB"""
database = Database()
self.assertTrue(database is not None)
#
database.update('m1', {'i1': 42})
self.assertDictEqual(database.all(), {'m1': {'i1': 42}})
#
database.update('m1', {'i1': 33})
self.assertDictEqual(database.all(), {'m1': {'i1': 33}})
#
database.update('m2', {'i1': 10})
self.assertDictEqual(database.all(), {'m1': {'i1': 33},
'm2': {'i1': 10}})
#
database.update('m2', {'i2': 20})
self.assertDictEqual(database.all(), {'m1': {'i1': 33},
'm2': {'i1': 10,
'i2': 20}})
update(database, 'm1', {'i2': 25})
self.assertDictEqual(database.all(), {'m1': {'i1': 33,
'i2': 25},
'm2': {'i1': 10,
'i2': 20}})
database.update({'m2': {'i3': 40}})
self.assertDictEqual(database.all(), {'m1': {'i1': 33,
'i2': 25},
'm2': {'i3': 40}})
#
mdb = database.get('m2')
self.assertDictEqual(mdb, {'i3': 40})
self.assertEqual(database.get_item('m1', 'i2'), 25)
#
# check query initialised without database
query = Query('m2', 'i1')
self.assertEqual(query(database, atleast_1d=False), None)
query = Query('m2', 'i3')
self.assertEqual(query(database, atleast_1d=False), 40)
#
# check query initialised with database within database.query method
self.assertEqual(database.query('m1', 'i1', atleast_1d=False), 33)
nptest.assert_array_equal(database.query('m1', 'i1'), [33])
#
database.clear()
self.assertDictEqual(database.all(), {})
