diff --git a/source/tests/pt/test_model_compression_se_e3_tebd.py b/source/tests/pt/test_model_compression_se_e3_tebd.py new file mode 100644 index 0000000000..30976f6ce4 --- /dev/null +++ b/source/tests/pt/test_model_compression_se_e3_tebd.py @@ -0,0 +1,789 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import json +import os +import shutil +import unittest + +import numpy as np + +from deepmd.env import ( + GLOBAL_NP_FLOAT_PRECISION, +) +from deepmd.infer.deep_eval import ( + DeepEval, +) + +from .common import ( + j_loader, + run_dp, + tests_path, +) + +if GLOBAL_NP_FLOAT_PRECISION == np.float32: + default_places = 4 +else: + default_places = 9 + + +def _file_delete(file) -> None: + if os.path.isdir(file): + shutil.rmtree(file) + elif os.path.isfile(file): + os.remove(file) + + +def _init_models(): + data_file = str(tests_path / os.path.join("model_compression", "data")) + frozen_model = str(tests_path / "dp-original-se-e3-tebd.pth") + compressed_model = str(tests_path / "dp-compressed-se-e3-tebd.pth") + INPUT = str(tests_path / "input.json") + jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json"))) + + # Configure se_e3_tebd descriptor + jdata["model"]["descriptor"] = { + "type": "se_e3_tebd", + "sel": 120, + "rcut_smth": 0.5, + "rcut": 4.0, + "neuron": [2, 4, 8], + "tebd_dim": 8, + "tebd_input_mode": "strip", + "activation_function": "tanh", + "resnet_dt": False, + } + + jdata["training"]["training_data"]["systems"] = data_file + with open(INPUT, "w") as fp: + json.dump(jdata, fp, indent=4) + + ret = run_dp("dp --pt train " + INPUT) + np.testing.assert_equal(ret, 0, "DP train failed!") + ret = run_dp("dp --pt freeze -o " + frozen_model) + np.testing.assert_equal(ret, 0, "DP freeze failed!") + ret = run_dp( + "dp --pt compress " + + " -i " + + frozen_model + + " -o " + + compressed_model + + " -t " + + INPUT + ) + np.testing.assert_equal(ret, 0, "DP model compression failed!") + return INPUT, frozen_model, compressed_model + + +def _init_models_exclude_types(): + data_file = str(tests_path / os.path.join("model_compression", "data")) + frozen_model = str(tests_path / "dp-original-se-e3-tebd-exclude-types.pth") + compressed_model = str(tests_path / "dp-compressed-se-e3-tebd-exclude-types.pth") + INPUT = str(tests_path / "input.json") + jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json"))) + + # Configure se_e3_tebd descriptor with exclude_types + jdata["model"]["descriptor"] = { + "type": "se_e3_tebd", + "exclude_types": [[0, 1]], + "sel": 120, + "rcut_smth": 0.5, + "rcut": 4.0, + "neuron": [2, 4, 8], + "tebd_dim": 8, + "tebd_input_mode": "strip", + "activation_function": "tanh", + "resnet_dt": False, + } + + jdata["training"]["training_data"]["systems"] = data_file + with open(INPUT, "w") as fp: + json.dump(jdata, fp, indent=4) + + ret = run_dp("dp --pt train " + INPUT) + np.testing.assert_equal(ret, 0, "DP train failed!") + ret = run_dp("dp --pt freeze -o " + frozen_model) + np.testing.assert_equal(ret, 0, "DP freeze failed!") + ret = run_dp( + "dp --pt compress " + + " -i " + + frozen_model + + " -o " + + compressed_model + + " -t " + + INPUT + ) + np.testing.assert_equal(ret, 0, "DP model compression failed!") + return INPUT, frozen_model, compressed_model + + +def _init_models_skip_neighbor_stat(): + suffix = "-skip-neighbor-stat" + data_file = str(tests_path / os.path.join("model_compression", "data")) + frozen_model = str(tests_path / f"dp-original-se-e3-tebd{suffix}.pth") + compressed_model = str(tests_path / f"dp-compressed-se-e3-tebd{suffix}.pth") + INPUT = str(tests_path / "input.json") + jdata = j_loader(str(tests_path / os.path.join("model_compression", "input.json"))) + + # Configure se_e3_tebd descriptor + jdata["model"]["descriptor"] = { + "type": "se_e3_tebd", + "sel": 120, + "rcut_smth": 0.5, + "rcut": 4.0, + "neuron": [2, 4, 8], + "tebd_dim": 8, + "tebd_input_mode": "strip", + "activation_function": "tanh", + "resnet_dt": False, + } + + jdata["training"]["training_data"]["systems"] = data_file + with open(INPUT, "w") as fp: + json.dump(jdata, fp, indent=4) + + ret = run_dp("dp --pt train " + INPUT + " --skip-neighbor-stat") + np.testing.assert_equal(ret, 0, "DP train failed!") + ret = run_dp("dp --pt freeze -o " + frozen_model) + np.testing.assert_equal(ret, 0, "DP freeze failed!") + ret = run_dp( + "dp --pt compress " + + " -i " + + frozen_model + + " -o " + + compressed_model + + " -t " + + INPUT + ) + np.testing.assert_equal(ret, 0, "DP model compression failed!") + return INPUT, frozen_model, compressed_model + + +def setUpModule() -> None: + global \ + INPUT, \ + FROZEN_MODEL, \ + COMPRESSED_MODEL, \ + INPUT_ET, \ + FROZEN_MODEL_ET, \ + COMPRESSED_MODEL_ET, \ + FROZEN_MODEL_SKIP_NEIGHBOR_STAT, \ + COMPRESSED_MODEL_SKIP_NEIGHBOR_STAT + INPUT, FROZEN_MODEL, COMPRESSED_MODEL = _init_models() + _, FROZEN_MODEL_SKIP_NEIGHBOR_STAT, COMPRESSED_MODEL_SKIP_NEIGHBOR_STAT = ( + _init_models_skip_neighbor_stat() + ) + INPUT_ET, FROZEN_MODEL_ET, COMPRESSED_MODEL_ET = _init_models_exclude_types() + + +def tearDownModule() -> None: + # Clean up files created by _init_models + _file_delete(INPUT) + _file_delete(FROZEN_MODEL) + _file_delete(COMPRESSED_MODEL) + # Clean up files created by _init_models_skip_neighbor_stat + _file_delete(FROZEN_MODEL_SKIP_NEIGHBOR_STAT) + _file_delete(COMPRESSED_MODEL_SKIP_NEIGHBOR_STAT) + # Clean up files created by _init_models_exclude_types + _file_delete(INPUT_ET) + _file_delete(FROZEN_MODEL_ET) + _file_delete(COMPRESSED_MODEL_ET) + # Clean up other artifacts + _file_delete("out.json") + _file_delete("input_v2_compat.json") + _file_delete("checkpoint") + _file_delete("lcurve.out") + _file_delete("model.ckpt.pt") + _file_delete("model.ckpt-1.pt") + _file_delete("model-compression/checkpoint") + _file_delete("model-compression") + + +class TestDeepPotAPBC(unittest.TestCase): + @classmethod + def setUpClass(cls) -> None: + cls.dp_original = DeepEval(FROZEN_MODEL) + cls.dp_compressed = DeepEval(COMPRESSED_MODEL) + cls.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, + ] + ) + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + + def test_attrs(self) -> None: + self.assertEqual(self.dp_original.get_ntypes(), 2) + self.assertAlmostEqual(self.dp_original.get_rcut(), 4.0, places=default_places) + self.assertEqual(self.dp_original.get_type_map(), ["O", "H"]) + self.assertEqual(self.dp_original.get_dim_fparam(), 0) + self.assertEqual(self.dp_original.get_dim_aparam(), 0) + + self.assertEqual(self.dp_compressed.get_ntypes(), 2) + self.assertAlmostEqual( + self.dp_compressed.get_rcut(), 4.0, places=default_places + ) + self.assertEqual(self.dp_compressed.get_type_map(), ["O", "H"]) + self.assertEqual(self.dp_compressed.get_dim_fparam(), 0) + self.assertEqual(self.dp_compressed.get_dim_aparam(), 0) + + def test_1frame(self) -> None: + 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 + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_1frame_atm(self) -> None: + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + self.coords, self.box, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + self.coords, self.box, self.atype, atomic=True + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_2frame_atm(self) -> None: + coords2 = np.concatenate((self.coords, self.coords)) + box2 = np.concatenate((self.box, self.box)) + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + coords2, box2, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + coords2, box2, self.atype, atomic=True + ) + # check shape of the returns + nframes = 2 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + +class TestDeepPotANoPBC(unittest.TestCase): + @classmethod + def setUpClass(cls) -> None: + cls.dp_original = DeepEval(FROZEN_MODEL) + cls.dp_compressed = DeepEval(COMPRESSED_MODEL) + cls.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, + ] + ) + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None + + def test_1frame(self) -> None: + 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 + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_1frame_atm(self) -> None: + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + self.coords, self.box, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + self.coords, self.box, self.atype, atomic=True + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_2frame_atm(self) -> None: + coords2 = np.concatenate((self.coords, self.coords)) + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + coords2, self.box, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + coords2, self.box, self.atype, atomic=True + ) + # check shape of the returns + nframes = 2 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + +class TestDeepPotALargeBoxNoPBC(unittest.TestCase): + @classmethod + def setUpClass(cls) -> None: + cls.dp_original = DeepEval(FROZEN_MODEL) + cls.dp_compressed = DeepEval(COMPRESSED_MODEL) + cls.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, + ] + ) + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + + def test_1frame(self) -> None: + 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 + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_1frame_atm(self) -> None: + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + self.coords, self.box, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + self.coords, self.box, self.atype, atomic=True + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_ase(self) -> None: + from ase import ( + Atoms, + ) + + from deepmd.calculator import ( + DP, + ) + + water0 = Atoms( + "OHHOHH", + positions=self.coords.reshape((-1, 3)), + cell=self.box.reshape((3, 3)), + calculator=DP(FROZEN_MODEL), + ) + water1 = Atoms( + "OHHOHH", + positions=self.coords.reshape((-1, 3)), + cell=self.box.reshape((3, 3)), + calculator=DP(COMPRESSED_MODEL), + ) + ee0 = water0.get_potential_energy() + ff0 = water0.get_forces() + ee1 = water1.get_potential_energy() + ff1 = water1.get_forces() + # nframes = 1 + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + + +class TestDeepPotAPBCExcludeTypes(unittest.TestCase): + @classmethod + def setUpClass(cls) -> None: + cls.dp_original = DeepEval(FROZEN_MODEL_ET) + cls.dp_compressed = DeepEval(COMPRESSED_MODEL_ET) + cls.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, + ] + ) + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + + def test_attrs(self) -> None: + self.assertEqual(self.dp_original.get_ntypes(), 2) + self.assertAlmostEqual(self.dp_original.get_rcut(), 4.0, places=default_places) + self.assertEqual(self.dp_original.get_type_map(), ["O", "H"]) + self.assertEqual(self.dp_original.get_dim_fparam(), 0) + self.assertEqual(self.dp_original.get_dim_aparam(), 0) + + self.assertEqual(self.dp_compressed.get_ntypes(), 2) + self.assertAlmostEqual( + self.dp_compressed.get_rcut(), 4.0, places=default_places + ) + self.assertEqual(self.dp_compressed.get_type_map(), ["O", "H"]) + self.assertEqual(self.dp_compressed.get_dim_fparam(), 0) + self.assertEqual(self.dp_compressed.get_dim_aparam(), 0) + + def test_1frame(self) -> None: + 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 + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_1frame_atm(self) -> None: + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + self.coords, self.box, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + self.coords, self.box, self.atype, atomic=True + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_2frame_atm(self) -> None: + coords2 = np.concatenate((self.coords, self.coords)) + box2 = np.concatenate((self.box, self.box)) + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + coords2, box2, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + coords2, box2, self.atype, atomic=True + ) + # check shape of the returns + nframes = 2 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + +class TestSkipNeighborStat(unittest.TestCase): + @classmethod + def setUpClass(cls) -> None: + cls.dp_original = DeepEval(FROZEN_MODEL_SKIP_NEIGHBOR_STAT) + cls.dp_compressed = DeepEval(COMPRESSED_MODEL_SKIP_NEIGHBOR_STAT) + cls.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, + ] + ) + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + + def test_attrs(self) -> None: + self.assertEqual(self.dp_original.get_ntypes(), 2) + self.assertAlmostEqual(self.dp_original.get_rcut(), 4.0, places=default_places) + self.assertEqual(self.dp_original.get_type_map(), ["O", "H"]) + self.assertEqual(self.dp_original.get_dim_fparam(), 0) + self.assertEqual(self.dp_original.get_dim_aparam(), 0) + + self.assertEqual(self.dp_compressed.get_ntypes(), 2) + self.assertAlmostEqual( + self.dp_compressed.get_rcut(), 4.0, places=default_places + ) + self.assertEqual(self.dp_compressed.get_type_map(), ["O", "H"]) + self.assertEqual(self.dp_compressed.get_dim_fparam(), 0) + self.assertEqual(self.dp_compressed.get_dim_aparam(), 0) + + def test_1frame(self) -> None: + 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 + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_1frame_atm(self) -> None: + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + self.coords, self.box, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + self.coords, self.box, self.atype, atomic=True + ) + # check shape of the returns + nframes = 1 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + def test_2frame_atm(self) -> None: + coords2 = np.concatenate((self.coords, self.coords)) + box2 = np.concatenate((self.box, self.box)) + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval( + coords2, box2, self.atype, atomic=True + ) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval( + coords2, box2, self.atype, atomic=True + ) + # check shape of the returns + nframes = 2 + natoms = len(self.atype) + self.assertEqual(ee0.shape, (nframes, 1)) + self.assertEqual(ff0.shape, (nframes, natoms, 3)) + self.assertEqual(vv0.shape, (nframes, 9)) + self.assertEqual(ae0.shape, (nframes, natoms, 1)) + self.assertEqual(av0.shape, (nframes, natoms, 9)) + self.assertEqual(ee1.shape, (nframes, 1)) + self.assertEqual(ff1.shape, (nframes, natoms, 3)) + self.assertEqual(vv1.shape, (nframes, 9)) + self.assertEqual(ae1.shape, (nframes, natoms, 1)) + self.assertEqual(av1.shape, (nframes, natoms, 9)) + + # check values + np.testing.assert_almost_equal(ff0, ff1, default_places) + np.testing.assert_almost_equal(ae0, ae1, default_places) + np.testing.assert_almost_equal(av0, av1, default_places) + np.testing.assert_almost_equal(ee0, ee1, default_places) + np.testing.assert_almost_equal(vv0, vv1, default_places) + + +if __name__ == "__main__": + unittest.main()