Skip to content
Merged
Show file tree
Hide file tree
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion source/tests/test_activation_fn_gelu.py
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@
class TestGelu(tf.test.TestCase):
def setUp(self):
self.places = 6
self.sess = self.test_session().__enter__()
self.sess = self.cached_session().__enter__()
self.inputs = tf.reshape(
tf.constant([0.0, 1.0, 2.0, 3.0], dtype=tf.float64), [-1, 1]
)
Expand Down
6 changes: 3 additions & 3 deletions source/tests/test_data_large_batch.py
Original file line number Diff line number Diff line change
Expand Up @@ -180,7 +180,7 @@ def test_data_mixed_type(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)
# print(sess.run(model.type_embedding))
Expand Down Expand Up @@ -376,7 +376,7 @@ def test_stripped_data_mixed_type(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)
# print(sess.run(model.type_embedding))
Expand Down Expand Up @@ -572,7 +572,7 @@ def test_compressible_data_mixed_type(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)
# print(sess.run(model.type_embedding))
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_data_modifier.py
Original file line number Diff line number Diff line change
Expand Up @@ -80,7 +80,7 @@ def _setUp(self):
model.build(data)

# freeze the graph
with self.test_session() as sess:
with self.cached_session() as sess:
init_op = tf.global_variables_initializer()
sess.run(init_op)
graph = tf.get_default_graph()
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_data_modifier_shuffle.py
Original file line number Diff line number Diff line change
Expand Up @@ -81,7 +81,7 @@ def _setUp(self):
model.build(data)

# freeze the graph
with self.test_session() as sess:
with self.cached_session() as sess:
init_op = tf.global_variables_initializer()
sess.run(init_op)
graph = tf.get_default_graph()
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_descrpt_hybrid.py
Original file line number Diff line number Diff line change
Expand Up @@ -115,7 +115,7 @@ def test_descriptor_hybrid(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)

Expand Down
10 changes: 5 additions & 5 deletions source/tests/test_descrpt_nonsmth.py
Original file line number Diff line number Diff line change
Expand Up @@ -160,7 +160,7 @@ class TestNonSmooth(Inter, tf.test.TestCase):
def setUp(self):
self.places = 5
data = Data()
Inter.setUp(self, data, sess=self.test_session().__enter__())
Inter.setUp(self, data, sess=self.cached_session().__enter__())

def test_force(self):
force_test(self, self, suffix="_se")
Expand All @@ -180,8 +180,8 @@ def test_pbc(self):
data = Data()
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.test_session().__enter__())
inter0.setUp(data, pbc=True, sess=self.cached_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.cached_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))

Expand Down Expand Up @@ -233,8 +233,8 @@ def test_pbc_small_box(self):
data1 = Data(box_scale=2)
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data0, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data1, pbc=False, sess=self.test_session().__enter__())
inter0.setUp(data0, pbc=True, sess=self.cached_session().__enter__())
inter1.setUp(data1, pbc=False, sess=self.cached_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_descrpt_se_a_mask.py
Original file line number Diff line number Diff line change
Expand Up @@ -277,7 +277,7 @@ def test_descriptor_se_a_mask(self):
t_aparam: test_data["aparam"][:numb_test, :],
is_training: False,
}
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[op_dout] = sess.run([dout], feed_dict=feed_dict_test)
op_dout = op_dout.reshape([-1])
Expand Down
4 changes: 2 additions & 2 deletions source/tests/test_descrpt_se_a_type.py
Original file line number Diff line number Diff line change
Expand Up @@ -120,7 +120,7 @@ def test_descriptor_two_sides(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)
model_dout = model_dout.reshape([-1])
Expand Down Expand Up @@ -284,7 +284,7 @@ def test_descriptor_one_side(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)
model_dout = model_dout.reshape([-1])
Expand Down
8 changes: 4 additions & 4 deletions source/tests/test_descrpt_se_atten.py
Original file line number Diff line number Diff line change
Expand Up @@ -141,7 +141,7 @@ def test_descriptor_two_sides(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)
model_dout = model_dout.reshape([-1])
Expand Down Expand Up @@ -318,7 +318,7 @@ def test_descriptor_one_side(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)
model_dout = model_dout.reshape([-1])
Expand Down Expand Up @@ -488,7 +488,7 @@ def test_stripped_type_embedding_descriptor_two_sides(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)
model_dout = model_dout.reshape([-1])
Expand Down Expand Up @@ -666,7 +666,7 @@ def test_compressible_descriptor_two_sides(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[model_dout] = sess.run([dout], feed_dict=feed_dict_test)
model_dout = model_dout.reshape([-1])
Expand Down
10 changes: 5 additions & 5 deletions source/tests/test_descrpt_se_r.py
Original file line number Diff line number Diff line change
Expand Up @@ -135,7 +135,7 @@ class TestSmooth(Inter, tf.test.TestCase):
def setUp(self):
self.places = 5
data = Data()
Inter.setUp(self, data, sess=self.test_session().__enter__())
Inter.setUp(self, data, sess=self.cached_session().__enter__())

def test_force(self):
force_test(self, self, suffix="_se_r")
Expand All @@ -155,8 +155,8 @@ def test_pbc(self):
data = Data()
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.test_session().__enter__())
inter0.setUp(data, pbc=True, sess=self.cached_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.cached_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))

Expand Down Expand Up @@ -208,8 +208,8 @@ def test_pbc_small_box(self):
data1 = Data(box_scale=2)
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data0, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data1, pbc=False, sess=self.test_session().__enter__())
inter0.setUp(data0, pbc=True, sess=self.cached_session().__enter__())
inter1.setUp(data1, pbc=False, sess=self.cached_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_descrpt_sea_ef.py
Original file line number Diff line number Diff line change
Expand Up @@ -154,7 +154,7 @@ class TestSmooth(Inter, tf.test.TestCase):
def setUp(self):
self.places = 5
data = Data()
Inter.setUp(self, data, sess=self.test_session().__enter__())
Inter.setUp(self, data, sess=self.cached_session().__enter__())

def test_force(self):
force_test(self, self, suffix="_sea_ef")
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_descrpt_sea_ef_para.py
Original file line number Diff line number Diff line change
Expand Up @@ -154,7 +154,7 @@ class TestSmooth(Inter, tf.test.TestCase):
def setUp(self):
self.places = 5
data = Data()
Inter.setUp(self, data, sess=self.test_session().__enter__())
Inter.setUp(self, data, sess=self.cached_session().__enter__())

def test_force(self):
force_test(self, self, suffix="_sea_ef_para")
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_descrpt_sea_ef_rot.py
Original file line number Diff line number Diff line change
Expand Up @@ -17,7 +17,7 @@

class TestEfRot(tf.test.TestCase):
def setUp(self):
self.sess = self.test_session().__enter__()
self.sess = self.cached_session().__enter__()
self.natoms = [5, 5, 2, 3]
self.ntypes = 2
self.sel_a = [12, 24]
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_descrpt_sea_ef_vert.py
Original file line number Diff line number Diff line change
Expand Up @@ -154,7 +154,7 @@ class TestSmooth(Inter, tf.test.TestCase):
def setUp(self):
self.places = 5
data = Data()
Inter.setUp(self, data, sess=self.test_session().__enter__())
Inter.setUp(self, data, sess=self.cached_session().__enter__())

def test_force(self):
force_test(self, self, suffix="_sea_ef_vert")
Expand Down
10 changes: 5 additions & 5 deletions source/tests/test_descrpt_smooth.py
Original file line number Diff line number Diff line change
Expand Up @@ -153,7 +153,7 @@ class TestSmooth(Inter, tf.test.TestCase):
def setUp(self):
self.places = 5
data = Data()
Inter.setUp(self, data, sess=self.test_session().__enter__())
Inter.setUp(self, data, sess=self.cached_session().__enter__())

def test_force(self):
force_test(self, self, suffix="_smth")
Expand All @@ -173,8 +173,8 @@ def test_pbc(self):
data = Data()
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.test_session().__enter__())
inter0.setUp(data, pbc=True, sess=self.cached_session().__enter__())
inter1.setUp(data, pbc=False, sess=self.cached_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))

Expand Down Expand Up @@ -226,8 +226,8 @@ def test_pbc_small_box(self):
data1 = Data(box_scale=2)
inter0 = Inter()
inter1 = Inter()
inter0.setUp(data0, pbc=True, sess=self.test_session().__enter__())
inter1.setUp(data1, pbc=False, sess=self.test_session().__enter__())
inter0.setUp(data0, pbc=True, sess=self.cached_session().__enter__())
inter1.setUp(data1, pbc=False, sess=self.cached_session().__enter__())
inter0.net_w_i = np.copy(np.ones(inter0.ndescrpt))
inter1.net_w_i = np.copy(np.ones(inter1.ndescrpt))

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_dipole_se_a.py
Original file line number Diff line number Diff line change
Expand Up @@ -111,7 +111,7 @@ def test_model(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[p, gp] = sess.run([dipole, gdipole], feed_dict=feed_dict_test)

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_dipole_se_a_tebd.py
Original file line number Diff line number Diff line change
Expand Up @@ -129,7 +129,7 @@ def test_model(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[p, gp] = sess.run([dipole, gdipole], feed_dict=feed_dict_test)

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_embedding_net.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,7 +13,7 @@

class Inter(tf.test.TestCase):
def setUp(self):
self.sess = self.test_session().__enter__()
self.sess = self.cached_session().__enter__()
self.inputs = tf.constant([0.0, 1.0, 2.0], dtype=tf.float64)
self.ndata = 3
self.inputs = tf.reshape(self.inputs, [-1, 1])
Expand Down
6 changes: 3 additions & 3 deletions source/tests/test_ewald.py
Original file line number Diff line number Diff line change
Expand Up @@ -64,7 +64,7 @@ def setUp(self):
def test_py_interface(self):
hh = 1e-4
places = 4
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
t_energy, t_force, t_virial = op_module.ewald_recp(
self.coord,
self.charge,
Expand All @@ -91,7 +91,7 @@ def test_py_interface(self):
def test_force(self):
hh = 1e-4
places = 6
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
t_energy, t_force, t_virial = op_module.ewald_recp(
self.coord,
self.charge,
Expand Down Expand Up @@ -144,7 +144,7 @@ def test_force(self):
def test_virial(self):
hh = 1e-4
places = 6
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
t_energy, t_force, t_virial = op_module.ewald_recp(
self.coord,
self.charge,
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_fitting_dos.py
Original file line number Diff line number Diff line change
Expand Up @@ -180,7 +180,7 @@ def test_fitting(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[pred_atom_dos] = sess.run([atom_dos], feed_dict=feed_dict_test)

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_fitting_ener_type.py
Original file line number Diff line number Diff line change
Expand Up @@ -188,7 +188,7 @@ def test_fitting(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[pred_atom_ener] = sess.run([atom_ener], feed_dict=feed_dict_test)

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_layer_name.py
Original file line number Diff line number Diff line change
Expand Up @@ -137,7 +137,7 @@ def test_model(self):
is_training: False,
}

with self.test_session() as sess:
with self.cached_session() as sess:
sess.run(tf.global_variables_initializer())
[e1, f1, v1, e2, f2, v2] = sess.run(
[e_energy1, e_force1, e_virial1, e_energy2, e_force2, e_virial2],
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_linear_model.py
Original file line number Diff line number Diff line change
Expand Up @@ -94,7 +94,7 @@ def test_linear_ener_model(self):
t_mesh: test_data["default_mesh"],
is_training: False,
}
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)
e = np.reshape(e, [1, -1])
Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_model_dos.py
Original file line number Diff line number Diff line change
Expand Up @@ -116,7 +116,7 @@ def test_model(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[pred_dos, pred_atom_dos] = sess.run([dos, atom_dos], feed_dict=feed_dict_test)

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_model_loc_frame.py
Original file line number Diff line number Diff line change
Expand Up @@ -114,7 +114,7 @@ def test_model(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)

Expand Down
2 changes: 1 addition & 1 deletion source/tests/test_model_multi.py
Original file line number Diff line number Diff line change
Expand Up @@ -141,7 +141,7 @@ def test_model(self):
t_mesh: test_data["default_mesh"],
is_training: False,
}
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()

# test water energy
sess.run(tf.global_variables_initializer())
Expand Down
6 changes: 3 additions & 3 deletions source/tests/test_model_se_a.py
Original file line number Diff line number Diff line change
Expand Up @@ -123,7 +123,7 @@ def test_model_atom_ener(self):
t_mesh: test_data["default_mesh"],
is_training: False,
}
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)
self.assertAlmostEqual(e[0], set_atom_ener[0], places=10)
Expand Down Expand Up @@ -212,7 +212,7 @@ def test_model(self):
is_training: False,
}

sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)

Expand Down Expand Up @@ -347,7 +347,7 @@ def test_model_atom_ener_type_embedding(self):
t_mesh: test_data["default_mesh"],
is_training: False,
}
sess = self.test_session().__enter__()
sess = self.cached_session().__enter__()
sess.run(tf.global_variables_initializer())
[e, f, v] = sess.run([energy, force, virial], feed_dict=feed_dict_test)
self.assertAlmostEqual(e[0], set_atom_ener[0], places=10)
Expand Down
Loading