diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 4dcc95f71b..2075ae50e0 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -29,7 +29,7 @@ repos: exclude: ^source/3rdparty - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.5.4 + rev: v0.5.5 hooks: - id: ruff args: ["--fix"] diff --git a/deepmd/pt/model/task/ener.py b/deepmd/pt/model/task/ener.py index 81ccf5a6f5..1737e401fb 100644 --- a/deepmd/pt/model/task/ener.py +++ b/deepmd/pt/model/task/ener.py @@ -181,7 +181,7 @@ def output_def(self): def serialize(self) -> dict: raise NotImplementedError - def deserialize(cls) -> "EnergyFittingNetDirect": + def deserialize(self) -> "EnergyFittingNetDirect": raise NotImplementedError def change_type_map( diff --git a/deepmd/utils/plugin.py b/deepmd/utils/plugin.py index 22f315f63d..b5c89eb4d3 100644 --- a/deepmd/utils/plugin.py +++ b/deepmd/utils/plugin.py @@ -75,9 +75,9 @@ def get_plugin(self, key) -> object: class VariantMeta: - def __call__(cls, *args, **kwargs): + def __call__(self, *args, **kwargs): """Remove `type` and keys that starts with underline.""" - obj = cls.__new__(cls, *args, **kwargs) + obj = self.__new__(self, *args, **kwargs) kwargs.pop("type", None) to_pop = [] for kk in kwargs: diff --git a/pyproject.toml b/pyproject.toml index a8837daf56..d56c1a7870 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -348,6 +348,8 @@ select = [ "TID253", # banned-module-level-imports "T20", # ban print "B904", # raise-without-from-inside-except + "N804", # invalid-first-argument-name-for-class-method + "N805", # invalid-first-argument-name-for-method ] ignore = [ diff --git a/source/tests/tf/test_adjust_sel.py b/source/tests/tf/test_adjust_sel.py index 435d17d959..dc94f81458 100644 --- a/source/tests/tf/test_adjust_sel.py +++ b/source/tests/tf/test_adjust_sel.py @@ -72,12 +72,12 @@ def _init_models(): class TestDeepPotAAdjustSel(unittest.TestCase): @classmethod - def setUpClass(self): + def setUpClass(cls): INPUT, FROZEN_MODEL, DECREASED_MODEL, INCREASED_MODEL = _init_models() - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_decreased = DeepPot(DECREASED_MODEL) - self.dp_increased = DeepPot(INCREASED_MODEL) - self.coords = np.array( + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_decreased = DeepPot(DECREASED_MODEL) + cls.dp_increased = DeepPot(INCREASED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -99,8 +99,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) diff --git a/source/tests/tf/test_finetune_se_atten.py b/source/tests/tf/test_finetune_se_atten.py index ebb858b0bb..441eb88003 100644 --- a/source/tests/tf/test_finetune_se_atten.py +++ b/source/tests/tf/test_finetune_se_atten.py @@ -199,14 +199,14 @@ def compressible_model(jdata): cls.VALID_DATAS = VALID_DATAS @classmethod - def tearDownClass(self): - for i in range(len(self.INPUT_PRES)): - _file_delete(self.INPUT_PRES[i]) - _file_delete(self.INPUT_FINETUNES[i]) - _file_delete(self.INPUT_FINETUNE_MIXS[i]) - _file_delete(self.PRE_MODELS[i]) - _file_delete(self.FINETUNED_MODELS[i]) - _file_delete(self.FINETUNED_MODEL_MIXS[i]) + def tearDownClass(cls): + for i in range(len(cls.INPUT_PRES)): + _file_delete(cls.INPUT_PRES[i]) + _file_delete(cls.INPUT_FINETUNES[i]) + _file_delete(cls.INPUT_FINETUNE_MIXS[i]) + _file_delete(cls.PRE_MODELS[i]) + _file_delete(cls.FINETUNED_MODELS[i]) + _file_delete(cls.FINETUNED_MODEL_MIXS[i]) _file_delete("out.json") _file_delete("model.ckpt.meta") _file_delete("model.ckpt.index") diff --git a/source/tests/tf/test_model_compression_se_a.py b/source/tests/tf/test_model_compression_se_a.py index 60655074ca..0740ada288 100644 --- a/source/tests/tf/test_model_compression_se_a.py +++ b/source/tests/tf/test_model_compression_se_a.py @@ -87,10 +87,10 @@ def setUpModule(): class TestDeepPotAPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -112,8 +112,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -211,10 +211,10 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -236,8 +236,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = None + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None def test_1frame(self): ee0, ff0, vv0 = self.dp_original.eval( @@ -319,10 +319,10 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -344,8 +344,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): ee0, ff0, vv0 = self.dp_original.eval( @@ -427,10 +427,10 @@ def test_ase(self): class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL_ET) - self.dp_compressed = DeepPot(COMPRESSED_MODEL_ET) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL_ET) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL_ET) + cls.coords = np.array( [ 12.83, 2.56, @@ -452,11 +452,11 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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]) @classmethod - def tearDownClass(self): + def tearDownClass(cls): _file_delete(INPUT_ET) _file_delete(FROZEN_MODEL_ET) _file_delete(COMPRESSED_MODEL_ET) diff --git a/source/tests/tf/test_model_compression_se_a_ebd.py b/source/tests/tf/test_model_compression_se_a_ebd.py index 1864a5196f..38fdaf7570 100644 --- a/source/tests/tf/test_model_compression_se_a_ebd.py +++ b/source/tests/tf/test_model_compression_se_a_ebd.py @@ -99,10 +99,10 @@ def setUpModule(): class TestDeepPotAPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -124,8 +124,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -223,10 +223,10 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -248,8 +248,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = None + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None def test_1frame(self): ee0, ff0, vv0 = self.dp_original.eval( @@ -331,10 +331,10 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -356,8 +356,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): ee0, ff0, vv0 = self.dp_original.eval( @@ -439,10 +439,10 @@ def test_ase(self): class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL_ET) - self.dp_compressed = DeepPot(COMPRESSED_MODEL_ET) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL_ET) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL_ET) + cls.coords = np.array( [ 12.83, 2.56, @@ -464,11 +464,11 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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]) @classmethod - def tearDownClass(self): + def tearDownClass(cls): _file_delete(INPUT_ET) _file_delete(FROZEN_MODEL_ET) _file_delete(COMPRESSED_MODEL_ET) diff --git a/source/tests/tf/test_model_compression_se_a_ebd_type_one_side.py b/source/tests/tf/test_model_compression_se_a_ebd_type_one_side.py index e0a9913242..c873675d7c 100644 --- a/source/tests/tf/test_model_compression_se_a_ebd_type_one_side.py +++ b/source/tests/tf/test_model_compression_se_a_ebd_type_one_side.py @@ -92,10 +92,10 @@ def setUpModule(): class TestDeepPotAPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -117,8 +117,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -216,10 +216,10 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -241,8 +241,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = None + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None def test_1frame(self): ee0, ff0, vv0 = self.dp_original.eval( @@ -324,10 +324,10 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -349,8 +349,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): ee0, ff0, vv0 = self.dp_original.eval( @@ -432,15 +432,15 @@ def test_ase(self): class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): + def setUpClass(cls): ( - self.INPUT_ET, - self.FROZEN_MODEL_ET, - self.COMPRESSED_MODEL_ET, + cls.INPUT_ET, + cls.FROZEN_MODEL_ET, + cls.COMPRESSED_MODEL_ET, ) = _init_models_exclude_types() - self.dp_original = DeepPot(self.FROZEN_MODEL_ET) - self.dp_compressed = DeepPot(self.COMPRESSED_MODEL_ET) - self.coords = np.array( + cls.dp_original = DeepPot(cls.FROZEN_MODEL_ET) + cls.dp_compressed = DeepPot(cls.COMPRESSED_MODEL_ET) + cls.coords = np.array( [ 12.83, 2.56, @@ -462,14 +462,14 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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]) @classmethod - def tearDownClass(self): - _file_delete(self.INPUT_ET) - _file_delete(self.FROZEN_MODEL_ET) - _file_delete(self.COMPRESSED_MODEL_ET) + def tearDownClass(cls): + _file_delete(cls.INPUT_ET) + _file_delete(cls.FROZEN_MODEL_ET) + _file_delete(cls.COMPRESSED_MODEL_ET) _file_delete("out.json") _file_delete("compress.json") _file_delete("checkpoint") diff --git a/source/tests/tf/test_model_compression_se_a_type_one_side_exclude_types.py b/source/tests/tf/test_model_compression_se_a_type_one_side_exclude_types.py index a9de974e4d..31c17ebd68 100644 --- a/source/tests/tf/test_model_compression_se_a_type_one_side_exclude_types.py +++ b/source/tests/tf/test_model_compression_se_a_type_one_side_exclude_types.py @@ -56,12 +56,12 @@ def _init_models(): class TestDeepPotAPBCTypeOneSideExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): + def setUpClass(cls): INPUT, FROZEN_MODEL, COMPRESSED_MODEL = _init_models() - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -83,8 +83,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) diff --git a/source/tests/tf/test_model_compression_se_atten.py b/source/tests/tf/test_model_compression_se_atten.py index 2c6afb2bf0..0a231fde2b 100644 --- a/source/tests/tf/test_model_compression_se_atten.py +++ b/source/tests/tf/test_model_compression_se_atten.py @@ -172,10 +172,10 @@ def setUpModule(): ) class TestDeepPotAPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] - self.coords = np.array( + def setUpClass(cls): + cls.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] + cls.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] + cls.coords = np.array( [ 12.83, 2.56, @@ -197,8 +197,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): for i in range(len(tests)): @@ -318,10 +318,10 @@ def test_2frame_atm(self): ) class TestDeepPotANoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] - self.coords = np.array( + def setUpClass(cls): + cls.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] + cls.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] + cls.coords = np.array( [ 12.83, 2.56, @@ -343,8 +343,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = None + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None def test_1frame(self): for i in range(len(tests)): @@ -445,10 +445,10 @@ def test_2frame_atm(self): ) class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] - self.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] - self.coords = np.array( + def setUpClass(cls): + cls.dp_originals = [DeepPot(FROZEN_MODELS[i]) for i in range(len(tests))] + cls.dp_compresseds = [DeepPot(COMPRESSED_MODELS[i]) for i in range(len(tests))] + cls.coords = np.array( [ 12.83, 2.56, @@ -470,8 +470,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): for i in range(len(tests)): @@ -575,12 +575,12 @@ def test_ase(self): ) class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_originals = [DeepPot(FROZEN_MODELS_ET[i]) for i in range(len(tests))] - self.dp_compresseds = [ + def setUpClass(cls): + cls.dp_originals = [DeepPot(FROZEN_MODELS_ET[i]) for i in range(len(tests))] + cls.dp_compresseds = [ DeepPot(COMPRESSED_MODELS_ET[i]) for i in range(len(tests)) ] - self.coords = np.array( + cls.coords = np.array( [ 12.83, 2.56, @@ -602,11 +602,11 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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]) @classmethod - def tearDownClass(self): + def tearDownClass(cls): for i in range(len(tests)): _file_delete(INPUTS_ET[i]) _file_delete(FROZEN_MODELS_ET[i]) diff --git a/source/tests/tf/test_model_compression_se_r.py b/source/tests/tf/test_model_compression_se_r.py index 324ee248a4..d4f8549abb 100644 --- a/source/tests/tf/test_model_compression_se_r.py +++ b/source/tests/tf/test_model_compression_se_r.py @@ -67,10 +67,10 @@ def setUpModule(): class TestDeepPotAPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -92,8 +92,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -191,10 +191,10 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -216,8 +216,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = None + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None def test_1frame(self): ee0, ff0, vv0 = self.dp_original.eval( @@ -299,10 +299,10 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -324,8 +324,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): ee0, ff0, vv0 = self.dp_original.eval( @@ -407,10 +407,10 @@ def test_ase(self): class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -432,11 +432,11 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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]) @classmethod - def tearDownClass(self): + def tearDownClass(cls): _file_delete(INPUT) _file_delete(FROZEN_MODEL) _file_delete(COMPRESSED_MODEL) diff --git a/source/tests/tf/test_model_compression_se_t.py b/source/tests/tf/test_model_compression_se_t.py index 8c23196535..6228455890 100644 --- a/source/tests/tf/test_model_compression_se_t.py +++ b/source/tests/tf/test_model_compression_se_t.py @@ -89,10 +89,10 @@ def tearDownModule(): class TestDeepPotAPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -114,8 +114,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -213,10 +213,10 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -238,8 +238,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = None + cls.atype = [0, 1, 1, 0, 1, 1] + cls.box = None def test_1frame(self): ee0, ff0, vv0 = self.dp_original.eval( @@ -321,10 +321,10 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -346,8 +346,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([19.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): ee0, ff0, vv0 = self.dp_original.eval( @@ -429,10 +429,10 @@ def test_ase(self): class TestDeepPotAPBCExcludeTypes(unittest.TestCase): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 12.83, 2.56, @@ -454,8 +454,8 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) + 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): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -553,10 +553,10 @@ def test_2frame_atm(self): class TestDeepPotAPBC2(TestDeepPotAPBC): @classmethod - def setUpClass(self): - self.dp_original = DeepPot(FROZEN_MODEL) - self.dp_compressed = DeepPot(COMPRESSED_MODEL) - self.coords = np.array( + def setUpClass(cls): + cls.dp_original = DeepPot(FROZEN_MODEL) + cls.dp_compressed = DeepPot(COMPRESSED_MODEL) + cls.coords = np.array( [ 0.0, 0.0, @@ -569,5 +569,5 @@ def setUpClass(self): 0.0, ] ) - self.atype = [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]) + cls.atype = [0, 0, 0] + cls.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) diff --git a/source/tests/tf/test_transfer.py b/source/tests/tf/test_transfer.py index 48e9f78e0d..04a239724a 100644 --- a/source/tests/tf/test_transfer.py +++ b/source/tests/tf/test_transfer.py @@ -33,28 +33,28 @@ def _file_delete(file): class TestTransform(unittest.TestCase): @classmethod - def setUpClass(self): - self.old_model = str(tests_path / "dp-old.pb") - self.raw_model = str(tests_path / "dp-raw.pb") - self.new_model = str(tests_path / "dp-new.pb") + def setUpClass(cls): + cls.old_model = str(tests_path / "dp-old.pb") + cls.raw_model = str(tests_path / "dp-raw.pb") + cls.new_model = str(tests_path / "dp-new.pb") convert_pbtxt_to_pb( - str(infer_path / os.path.join("deeppot.pbtxt")), self.old_model + str(infer_path / os.path.join("deeppot.pbtxt")), cls.old_model ) convert_pbtxt_to_pb( - str(infer_path / os.path.join("deeppot-1.pbtxt")), self.raw_model + str(infer_path / os.path.join("deeppot-1.pbtxt")), cls.raw_model ) ret = run_dp( "dp transfer -O " - + self.old_model + + cls.old_model + " -r " - + self.raw_model + + cls.raw_model + " -o " - + self.new_model + + cls.new_model ) np.testing.assert_equal(ret, 0, "DP transfer failed!") - self.dp = DeepPot(self.new_model) - self.coords = np.array( + cls.dp = DeepPot(cls.new_model) + cls.coords = np.array( [ 12.83, 2.56, @@ -76,9 +76,9 @@ def setUpClass(self): 1.56, ] ) - self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13.0, 0.0, 0.0, 0.0, 13.0, 0.0, 0.0, 0.0, 13.0]) - self.expected_e = np.array( + 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]) + cls.expected_e = np.array( [ -9.275780747115504710e01, -1.863501786584258468e02, @@ -88,7 +88,7 @@ def setUpClass(self): -1.863619822847602165e02, ] ) - self.expected_f = np.array( + cls.expected_f = np.array( [ -3.034045420701179663e-01, 8.405844663871177014e-01, @@ -110,7 +110,7 @@ def setUpClass(self): 2.495901655353461868e-01, ] ) - self.expected_v = np.array( + cls.expected_v = np.array( [ -2.912234126853306959e-01, -3.800610846612756388e-02, @@ -170,10 +170,10 @@ def setUpClass(self): ) @classmethod - def tearDownClass(self): - _file_delete(self.old_model) - _file_delete(self.raw_model) - _file_delete(self.new_model) + def tearDownClass(cls): + _file_delete(cls.old_model) + _file_delete(cls.raw_model) + _file_delete(cls.new_model) def test_attrs(self): self.assertEqual(self.dp.get_ntypes(), 2)