def test_reduce(self):
dd = DeepmdData(self.data_name)\
.add('test_atomic', 7, atomic=True, must=True)
dd.reduce('redu', 'test_atomic')
data = dd._load_set(os.path.join(self.data_name, 'set.foo'))
self.assertEqual(data['find_test_atomic'], 1)
self._comp_np_mat2(data['test_atomic'], self.test_atomic)
self.assertEqual(data['find_redu'], 1)
self._comp_np_mat2(data['redu'], self.redu_atomic)
def test_reduce_null(self) :
dd = DeepmdData(self.data_name)\
.add('test_atomic_1', 7, atomic=True, must=False)
dd.reduce('redu', 'test_atomic_1')
data = dd._load_set(os.path.join(self.data_name, 'set.foo'))
self.assertEqual(data['find_test_atomic_1'], 0)
self._comp_np_mat2(data['test_atomic_1'], np.zeros([self.nframes, self.natoms * 7]))
self.assertEqual(data['find_redu'], 0)
self._comp_np_mat2(data['redu'], np.zeros([self.nframes, 7]))
def test_shuffle(self):
dd = DeepmdData(self.data_name)\
.add('test_atomic', 7, atomic=True, must=True)\
.add('test_frame', 5, atomic=False, must=True)
data = dd._load_set(os.path.join(self.data_name, 'set.foo'))
data_bk = copy.deepcopy(data)
data, idx = dd._shuffle_data(data)
self._comp_np_mat2(data_bk['coord'][idx, :], data['coord'])
self._comp_np_mat2(data_bk['test_atomic'][idx, :], data['test_atomic'])
self._comp_np_mat2(data_bk['test_frame'][idx, :], data['test_frame'])
def test_load_set(self):
dd = DeepmdData(self.data_name)\
.add('test_atomic', 7, atomic=True, must=True)\
.add('test_frame', 5, atomic=False, must=True)\
.add('test_null', 2, atomic=True, must=False)
data = dd._load_set(os.path.join(self.data_name, 'set.foo'))
nframes = data['coord'].shape[0]
self.assertEqual(dd.get_numb_set(), 2)
self.assertEqual(dd.get_type_map(), ['foo', 'bar'])
self.assertEqual(dd.get_natoms(), 2)
self.assertEqual(list(dd.get_natoms_vec(3)), [2, 2, 1, 1, 0])
for ii in range(nframes):
self.assertEqual(data['type'][ii][0], 0)
self.assertEqual(data['type'][ii][1], 1)
self.assertEqual(data['find_coord'], 1)
self._comp_np_mat2(data['coord'], self.coord)
self.assertEqual(data['find_test_atomic'], 1)
self._comp_np_mat2(data['test_atomic'], self.test_atomic)
self.assertEqual(data['find_test_frame'], 1)
self._comp_np_mat2(data['test_frame'], self.test_frame)
self.assertEqual(data['find_test_null'], 0)
self._comp_np_mat2(data['test_null'], self.test_null)
def test_load_set_2(self):
dd = DeepmdData(self.data_name)\
.add('value_2', 1, atomic=True, must=True, type_sel = [1])
data = dd._load_set(os.path.join(self.data_name, 'set.foo'))
self.assertEqual(data['value_2'].shape, (self.nframes, 4))
np.testing.assert_almost_equal(data['value_2'], self.value_2)
def test_load_null_must(self):
dd = DeepmdData(self.data_name)\
.add('test_atomic_1', 7, atomic=True, must=True)
with self.assertRaises(RuntimeError):
data = dd._load_set(os.path.join(self.data_name, 'set.foo'))
