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amcadmus merged 1 commit into from
Aug 12, 2021
Merged

speedup model compression UTs #956

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167 changes: 44 additions & 123 deletions source/tests/test_model_compression.py
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Original file line number Diff line number Diff line change
Expand Up @@ -17,27 +17,32 @@ def _file_delete(file) :
if os.path.exists(file):
os.remove(file)

class TestDeepPotAPBC(unittest.TestCase) :
def setUp(self):
self.data_file = str(tests_path / os.path.join("model_compression", "data"))
self.frozen_model = str(tests_path / "dp-original.pb")
self.compressed_model = str(tests_path / "dp-compressed.pb")
self.INPUT = str(tests_path / "input.json")
jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json")))
jdata["training"]["training_data"]["systems"] = self.data_file
jdata["training"]["validation_data"]["systems"] = self.data_file
with open(self.INPUT, "w") as fp:
json.dump(jdata, fp, indent=4)
def _init_models():
data_file = str(tests_path / os.path.join("model_compression", "data"))
frozen_model = str(tests_path / "dp-original.pb")
compressed_model = str(tests_path / "dp-compressed.pb")
INPUT = str(tests_path / "input.json")
jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json")))
jdata["training"]["training_data"]["systems"] = data_file
jdata["training"]["validation_data"]["systems"] = data_file
with open(INPUT, "w") as fp:
json.dump(jdata, fp, indent=4)

ret = os.system("dp train " + INPUT)
assert(ret == 0), "DP train error!"
ret = os.system("dp freeze -o " + frozen_model)
assert(ret == 0), "DP freeze error!"
ret = os.system("dp compress " + " -i " + frozen_model + " -o " + compressed_model)
assert(ret == 0), "DP model compression error!"
return INPUT, frozen_model, compressed_model

INPUT, FROZEN_MODEL, COMPRESSED_MODEL = _init_models()

ret = os.system("dp train " + self.INPUT)
assert(ret == 0), "DP train error!"
ret = os.system("dp freeze -o " + self.frozen_model)
assert(ret == 0), "DP freeze error!"
ret = os.system("dp compress " + " -i " + self.frozen_model + " -o " + self.compressed_model)
assert(ret == 0), "DP model compression error!"

self.dp_original = DeepPot(self.frozen_model)
self.dp_compressed = DeepPot(self.compressed_model)
class TestDeepPotAPBC(unittest.TestCase) :
@classmethod
def setUpClass(self):
self.dp_original = DeepPot(FROZEN_MODEL)
self.dp_compressed = DeepPot(COMPRESSED_MODEL)
self.coords = np.array([12.83, 2.56, 2.18,
12.09, 2.87, 2.74,
00.25, 3.32, 1.68,
Expand All @@ -47,18 +52,6 @@ def setUp(self):
self.atype = [0, 1, 1, 0, 1, 1]
self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.])

def tearDown(self):
_file_delete(self.INPUT)
_file_delete(self.frozen_model)
_file_delete(self.compressed_model)
_file_delete("out.json")
_file_delete("compress.json")
_file_delete("checkpoint")
_file_delete("lcurve.out")
_file_delete("model.ckpt.meta")
_file_delete("model.ckpt.index")
_file_delete("model.ckpt.data-00000-of-00001")

def test_attrs(self):
self.assertEqual(self.dp_original.get_ntypes(), 2)
self.assertAlmostEqual(self.dp_original.get_rcut(), 6.0, places = default_places)
Expand Down Expand Up @@ -153,26 +146,10 @@ def test_2frame_atm(self):


class TestDeepPotANoPBC(unittest.TestCase) :
def setUp(self):
self.data_file = str(tests_path / os.path.join("model_compression", "data"))
self.frozen_model = str(tests_path / "dp-original.pb")
self.compressed_model = str(tests_path / "dp-compressed.pb")
self.INPUT = str(tests_path / "input.json")
jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json")))
jdata["training"]["training_data"]["systems"] = self.data_file
jdata["training"]["validation_data"]["systems"] = self.data_file
with open(self.INPUT, "w") as fp:
json.dump(jdata, fp, indent=4)

ret = os.system("dp train " + self.INPUT)
assert(ret == 0), "DP train error!"
ret = os.system("dp freeze -o " + self.frozen_model)
assert(ret == 0), "DP freeze error!"
ret = os.system("dp compress " + " -i " + self.frozen_model + " -o " + self.compressed_model)
assert(ret == 0), "DP model compression error!"

self.dp_original = DeepPot(self.frozen_model)
self.dp_compressed = DeepPot(self.compressed_model)
@classmethod
def setUpClass(self):
self.dp_original = DeepPot(FROZEN_MODEL)
self.dp_compressed = DeepPot(COMPRESSED_MODEL)
self.coords = np.array([12.83, 2.56, 2.18,
12.09, 2.87, 2.74,
00.25, 3.32, 1.68,
Expand All @@ -182,18 +159,6 @@ def setUp(self):
self.atype = [0, 1, 1, 0, 1, 1]
self.box = None

def tearDown(self):
_file_delete(self.INPUT)
_file_delete(self.frozen_model)
_file_delete(self.compressed_model)
_file_delete("out.json")
_file_delete("compress.json")
_file_delete("checkpoint")
_file_delete("lcurve.out")
_file_delete("model.ckpt.meta")
_file_delete("model.ckpt.index")
_file_delete("model.ckpt.data-00000-of-00001")

def test_1frame(self):
ee0, ff0, vv0 = self.dp_original.eval(self.coords, self.box, self.atype, atomic = False)
ee1, ff1, vv1 = self.dp_compressed.eval(self.coords, self.box, self.atype, atomic = False)
Expand Down Expand Up @@ -274,26 +239,10 @@ def test_2frame_atm(self):


class TestDeepPotALargeBoxNoPBC(unittest.TestCase) :
def setUp(self):
self.data_file = str(tests_path / os.path.join("model_compression", "data"))
self.frozen_model = str(tests_path / "dp-original.pb")
self.compressed_model = str(tests_path / "dp-compressed.pb")
self.INPUT = str(tests_path / "input.json")
jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json")))
jdata["training"]["training_data"]["systems"] = self.data_file
jdata["training"]["validation_data"]["systems"] = self.data_file
with open(self.INPUT, "w") as fp:
json.dump(jdata, fp, indent=4)

ret = os.system("dp train " + self.INPUT)
assert(ret == 0), "DP train error!"
ret = os.system("dp freeze -o " + self.frozen_model)
assert(ret == 0), "DP freeze error!"
ret = os.system("dp compress " + " -i " + self.frozen_model + " -o " + self.compressed_model)
assert(ret == 0), "DP model compression error!"

self.dp_original = DeepPot(self.frozen_model)
self.dp_compressed = DeepPot(self.compressed_model)
@classmethod
def setUpClass(self):
self.dp_original = DeepPot(FROZEN_MODEL)
self.dp_compressed = DeepPot(COMPRESSED_MODEL)
self.coords = np.array([12.83, 2.56, 2.18,
12.09, 2.87, 2.74,
00.25, 3.32, 1.68,
Expand All @@ -303,18 +252,6 @@ def setUp(self):
self.atype = [0, 1, 1, 0, 1, 1]
self.box = np.array([19., 0., 0., 0., 13., 0., 0., 0., 13.])

def tearDown(self):
_file_delete(self.INPUT)
_file_delete(self.frozen_model)
_file_delete(self.compressed_model)
_file_delete("out.json")
_file_delete("compress.json")
_file_delete("checkpoint")
_file_delete("lcurve.out")
_file_delete("model.ckpt.meta")
_file_delete("model.ckpt.index")
_file_delete("model.ckpt.data-00000-of-00001")

def test_1frame(self):
ee0, ff0, vv0 = self.dp_original.eval(self.coords, self.box, self.atype, atomic = False)
ee1, ff1, vv1 = self.dp_compressed.eval(self.coords, self.box, self.atype, atomic = False)
Expand Down Expand Up @@ -369,11 +306,11 @@ def test_ase(self):
water0 = Atoms('OHHOHH',
positions=self.coords.reshape((-1,3)),
cell=self.box.reshape((3,3)),
calculator=DP(self.frozen_model))
calculator=DP(FROZEN_MODEL))
water1 = Atoms('OHHOHH',
positions=self.coords.reshape((-1,3)),
cell=self.box.reshape((3,3)),
calculator=DP(self.compressed_model))
calculator=DP(COMPRESSED_MODEL))
ee0 = water0.get_potential_energy()
ff0 = water0.get_forces()
ee1 = water1.get_potential_energy()
Expand All @@ -385,27 +322,10 @@ def test_ase(self):
self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places)

class TestDeepPotAPBCExcludeTypes(unittest.TestCase) :
def setUp(self):
self.data_file = str(tests_path / os.path.join("model_compression", "data"))
self.frozen_model = str(tests_path / "dp-original.pb")
self.compressed_model = str(tests_path / "dp-compressed.pb")
self.INPUT = str(tests_path / "input.json")
jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json")))
jdata["training"]["training_data"]["systems"] = self.data_file
jdata["training"]["validation_data"]["systems"] = self.data_file
jdata["model"]["descriptor"]["exclude_types"] = [[0, 1]]
with open(self.INPUT, "w") as fp:
json.dump(jdata, fp, indent=4)

ret = os.system("dp train " + self.INPUT)
assert(ret == 0), "DP train error!"
ret = os.system("dp freeze -o " + self.frozen_model)
assert(ret == 0), "DP freeze error!"
ret = os.system("dp compress " + " -i " + self.frozen_model + " -o " + self.compressed_model)
assert(ret == 0), "DP model compression error!"

self.dp_original = DeepPot(self.frozen_model)
self.dp_compressed = DeepPot(self.compressed_model)
@classmethod
def setUpClass(self):
self.dp_original = DeepPot(FROZEN_MODEL)
self.dp_compressed = DeepPot(COMPRESSED_MODEL)
self.coords = np.array([12.83, 2.56, 2.18,
12.09, 2.87, 2.74,
00.25, 3.32, 1.68,
Expand All @@ -415,10 +335,11 @@ def setUp(self):
self.atype = [0, 1, 1, 0, 1, 1]
self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.])

def tearDown(self):
_file_delete(self.INPUT)
_file_delete(self.frozen_model)
_file_delete(self.compressed_model)
@classmethod
def tearDownClass(self):
_file_delete(INPUT)
_file_delete(FROZEN_MODEL)
_file_delete(COMPRESSED_MODEL)
_file_delete("out.json")
_file_delete("compress.json")
_file_delete("checkpoint")
Expand Down