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remove old tests
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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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@njzjz
njzjz committed Jul 27, 2024
1 parent 77f3891 commit 7624a91
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Showing 2 changed files with 2 additions and 274 deletions.
21 changes: 1 addition & 20 deletions source/tests/pt/model/test_deeppot.py
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Original file line number Diff line number Diff line change
Expand Up @@ -24,10 +24,6 @@
DeepPot,
)

from ...tf.test_deeppot_a import (
FparamAparamCommonTest,
)


class TestDeepPot(unittest.TestCase):
def setUp(self):
Expand Down Expand Up @@ -136,19 +132,4 @@ def test_dp_test_cpu(self):
self.test_dp_test()


class TestFparamAparamPT(FparamAparamCommonTest, unittest.TestCase):
@classmethod
def setUpClass(cls):
cls.dp = DeepPot(
str(Path(__file__).parent.parent.parent / "infer/fparam_aparam.pth")
)

def setUp(self):
super().setUp()
# For unclear reason, the precision is only 1e-7
# not sure if it is expected...
self.places = 1e-7

@classmethod
def tearDownClass(cls):
pass
# TestFparamAparamPT: moved to infer/test_models.py
255 changes: 1 addition & 254 deletions source/tests/tf/test_deeppot_a.py
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Original file line number Diff line number Diff line change
Expand Up @@ -221,258 +221,5 @@ def test_eval_typeebd(self):
np.testing.assert_almost_equal(eval_typeebd, expected_typeebd, default_places)


class FparamAparamCommonTest:
"""Test fparam and aparam."""

def setUp(self):
self.coords = np.array(
[
12.83,
2.56,
2.18,
12.09,
2.87,
2.74,
00.25,
3.32,
1.68,
3.36,
3.00,
1.81,
3.51,
2.51,
2.60,
4.27,
3.22,
1.56,
]
)
self.atype = [0, 0, 0, 0, 0, 0]
self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0])
self.fparam = 0.25852028
self.aparam = np.repeat(self.fparam, len(self.atype))
self.expected_e = np.array(
[
-1.038271183039953804e-01,
-7.285433575272914908e-02,
-9.467600174099155552e-02,
-1.467050086239614082e-01,
-7.660561620618722145e-02,
-7.277295998502930630e-02,
]
)
self.expected_f = np.array(
[
6.622266817497907132e-02,
5.278739055693523058e-02,
2.265727495541422845e-02,
-2.606047850915838363e-02,
-4.538811686410718776e-02,
1.058247569147072187e-02,
1.679392490937766935e-01,
-2.257828022687320690e-03,
-4.490145670355452645e-02,
-1.148364103573685929e-01,
-1.169790466695089237e-02,
6.140402504113953025e-02,
-8.078778132132799494e-02,
-5.838878056243369807e-02,
6.773639989682191109e-02,
-1.247724708090079161e-02,
6.494523955924384750e-02,
-1.174787188812918687e-01,
]
)
self.expected_v = np.array(
[
-1.589185553287162656e-01,
2.586163333170100279e-03,
-1.575127933809472624e-04,
-1.855360380105876630e-02,
1.949822090859933826e-02,
-1.006552056166355388e-02,
3.177029853276916449e-02,
1.714349636720383010e-03,
-1.290389175187874483e-03,
-8.553510339477603253e-02,
-5.654637257232508415e-03,
-1.286954833787038420e-02,
2.464156457499515687e-02,
-2.398202886026797043e-02,
-1.957110465239037672e-02,
2.233492928605742764e-02,
6.107843207824020099e-03,
1.707078295947736047e-03,
-1.653994088976195043e-01,
3.894358678172111371e-02,
-2.169595969759342477e-02,
6.819704294738503786e-03,
-5.018242039618424008e-03,
2.640664428663210429e-03,
-1.985298275686078057e-03,
-3.638421609610945767e-02,
2.342932331075030239e-02,
-8.501331914753691710e-02,
-2.181253413538992297e-03,
4.311300069651782287e-03,
-1.910329328333908129e-03,
-1.808810159508548836e-03,
-1.540075281450827612e-03,
-1.173703213175551763e-02,
-2.596306629910121507e-03,
6.705025662372287101e-03,
-9.038455005073858795e-02,
3.011717773578577451e-02,
-5.083054073419784880e-02,
-2.951210292616929069e-03,
2.342445652898489383e-02,
-4.091207474993674431e-02,
-1.648470649301832236e-02,
-2.872261885460645689e-02,
4.763924972552112391e-02,
-8.300036532764677732e-02,
1.020429228955421243e-03,
-1.026734151199098881e-03,
5.678534096113684732e-02,
1.273635718045938205e-02,
-1.530143225195957322e-02,
-1.061671865629566225e-01,
-2.486859433265622629e-02,
2.875323131744185121e-02,
]
)
self.places = default_places

def test_attrs(self):
self.assertEqual(self.dp.get_ntypes(), 1)
self.assertAlmostEqual(self.dp.get_rcut(), 6.0, places=self.places)
self.assertEqual(self.dp.get_dim_fparam(), 1)
self.assertEqual(self.dp.get_dim_aparam(), 1)

def test_1frame(self):
ee, ff, vv = self.dp.eval(
self.coords,
self.box,
self.atype,
fparam=self.fparam,
aparam=self.aparam,
atomic=False,
)
# check shape of the returns
nframes = 1
natoms = len(self.atype)
self.assertEqual(ee.shape, (nframes, 1))
self.assertEqual(ff.shape, (nframes, natoms, 3))
self.assertEqual(vv.shape, (nframes, 9))
# check values
np.testing.assert_almost_equal(ff.ravel(), self.expected_f.ravel(), self.places)
expected_se = np.sum(self.expected_e.reshape([nframes, -1]), axis=1)
np.testing.assert_almost_equal(ee.ravel(), expected_se.ravel(), self.places)
expected_sv = np.sum(self.expected_v.reshape([nframes, -1, 9]), axis=1)
np.testing.assert_almost_equal(vv.ravel(), expected_sv.ravel(), self.places)

def test_1frame_atm(self):
ee, ff, vv, ae, av = self.dp.eval(
self.coords,
self.box,
self.atype,
fparam=self.fparam,
aparam=self.aparam,
atomic=True,
)
# check shape of the returns
nframes = 1
natoms = len(self.atype)
self.assertEqual(ee.shape, (nframes, 1))
self.assertEqual(ff.shape, (nframes, natoms, 3))
self.assertEqual(vv.shape, (nframes, 9))
self.assertEqual(ae.shape, (nframes, natoms, 1))
self.assertEqual(av.shape, (nframes, natoms, 9))
# check values
np.testing.assert_almost_equal(ff.ravel(), self.expected_f.ravel(), self.places)
np.testing.assert_almost_equal(ae.ravel(), self.expected_e.ravel(), self.places)
np.testing.assert_almost_equal(av.ravel(), self.expected_v.ravel(), self.places)
expected_se = np.sum(self.expected_e.reshape([nframes, -1]), axis=1)
np.testing.assert_almost_equal(ee.ravel(), expected_se.ravel(), self.places)
expected_sv = np.sum(self.expected_v.reshape([nframes, -1, 9]), axis=1)
np.testing.assert_almost_equal(vv.ravel(), expected_sv.ravel(), self.places)

def test_2frame_atm_single_param(self):
coords2 = np.concatenate((self.coords, self.coords))
box2 = np.concatenate((self.box, self.box))
ee, ff, vv, ae, av = self.dp.eval(
coords2,
box2,
self.atype,
fparam=self.fparam,
aparam=self.aparam,
atomic=True,
)
# check shape of the returns
nframes = 2
natoms = len(self.atype)
self.assertEqual(ee.shape, (nframes, 1))
self.assertEqual(ff.shape, (nframes, natoms, 3))
self.assertEqual(vv.shape, (nframes, 9))
self.assertEqual(ae.shape, (nframes, natoms, 1))
self.assertEqual(av.shape, (nframes, natoms, 9))
# check values
expected_f = np.concatenate((self.expected_f, self.expected_f), axis=0)
expected_e = np.concatenate((self.expected_e, self.expected_e), axis=0)
expected_v = np.concatenate((self.expected_v, self.expected_v), axis=0)
np.testing.assert_almost_equal(ff.ravel(), expected_f.ravel(), self.places)
np.testing.assert_almost_equal(ae.ravel(), expected_e.ravel(), self.places)
np.testing.assert_almost_equal(av.ravel(), expected_v.ravel(), self.places)
expected_se = np.sum(expected_e.reshape([nframes, -1]), axis=1)
np.testing.assert_almost_equal(ee.ravel(), expected_se.ravel(), self.places)
expected_sv = np.sum(expected_v.reshape([nframes, -1, 9]), axis=1)
np.testing.assert_almost_equal(vv.ravel(), expected_sv.ravel(), self.places)

def test_2frame_atm_all_param(self):
coords2 = np.concatenate((self.coords, self.coords))
box2 = np.concatenate((self.box, self.box))
ee, ff, vv, ae, av = self.dp.eval(
coords2,
box2,
self.atype,
fparam=np.repeat(self.fparam, 2),
aparam=np.repeat(self.aparam, 2),
atomic=True,
)
# check shape of the returns
nframes = 2
natoms = len(self.atype)
self.assertEqual(ee.shape, (nframes, 1))
self.assertEqual(ff.shape, (nframes, natoms, 3))
self.assertEqual(vv.shape, (nframes, 9))
self.assertEqual(ae.shape, (nframes, natoms, 1))
self.assertEqual(av.shape, (nframes, natoms, 9))
# check values
expected_f = np.concatenate((self.expected_f, self.expected_f), axis=0)
expected_e = np.concatenate((self.expected_e, self.expected_e), axis=0)
expected_v = np.concatenate((self.expected_v, self.expected_v), axis=0)
np.testing.assert_almost_equal(ff.ravel(), expected_f.ravel(), self.places)
np.testing.assert_almost_equal(ae.ravel(), expected_e.ravel(), self.places)
np.testing.assert_almost_equal(av.ravel(), expected_v.ravel(), self.places)
expected_se = np.sum(expected_e.reshape([nframes, -1]), axis=1)
np.testing.assert_almost_equal(ee.ravel(), expected_se.ravel(), self.places)
expected_sv = np.sum(expected_v.reshape([nframes, -1, 9]), axis=1)
np.testing.assert_almost_equal(vv.ravel(), expected_sv.ravel(), self.places)


class TestFparamAparam(FparamAparamCommonTest, unittest.TestCase):
@classmethod
def setUpClass(cls):
convert_pbtxt_to_pb(
str(infer_path / os.path.join("fparam_aparam.pbtxt")),
"fparam_aparam.pb",
)
cls.dp = DeepPot("fparam_aparam.pb")

@classmethod
def tearDownClass(cls):
os.remove("fparam_aparam.pb")
cls.dp = None


# TestFparamAparam: moved to infer/test_models.py
# TestDeepPotAPBCNeighborList: moved to infer/test_models.py

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