From cb6c35c80f3c0663a28705ead67e1333b221aed2 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Mon, 3 May 2021 06:16:37 +0800 Subject: [PATCH 01/15] add ut for model compression --- deepmd/entrypoints/compress.py | 12 +- deepmd/utils/argcheck.py | 25 + deepmd/utils/tabulate.py | 10 +- .../tests/model_compression/dp-original.pbtxt | 25110 ++++++++++++++++ source/tests/model_compression/input.json | 66 + source/tests/test_model_compression.py | 383 + 6 files changed, 25598 insertions(+), 8 deletions(-) create mode 100644 source/tests/model_compression/dp-original.pbtxt create mode 100644 source/tests/model_compression/input.json create mode 100644 source/tests/test_model_compression.py diff --git a/deepmd/entrypoints/compress.py b/deepmd/entrypoints/compress.py index acfeae5dee..2193f0c1f9 100644 --- a/deepmd/entrypoints/compress.py +++ b/deepmd/entrypoints/compress.py @@ -65,8 +65,8 @@ def compress( jdata = j_loader(INPUT) if "model" not in jdata.keys(): jdata = convert_input_v0_v1(jdata, warning=True, dump="input_v1_compat.json") - jdata = normalize(jdata) jdata["model"]["compress"] = {} + jdata["model"]["compress"]["type"] = 'se_e2_a' jdata["model"]["compress"]["compress"] = True jdata["model"]["compress"]["model_file"] = input jdata["model"]["compress"]["table_config"] = [ @@ -75,11 +75,15 @@ def compress( 10 * stride, int(frequency), ] + # be careful here, if one want to refine the model + jdata["training"]["numb_steps"] = jdata["training"]["save_freq"] + jdata = normalize(jdata) + # check the descriptor info of the input file assert ( - jdata["model"]["descriptor"]["type"] == "se_a" - ), "Model compression error: descriptor type must be se_a!" + jdata["model"]["descriptor"]["type"] == "se_a" or jdata["model"]["descriptor"]["type"] == "se_e2_a" + ), "Model compression error: descriptor type must be se_a or se_e2_a!" assert ( jdata["model"]["descriptor"]["resnet_dt"] is False ), "Model compression error: descriptor resnet_dt must be false!" @@ -87,8 +91,6 @@ def compress( # stage 1: training or refining the model with tabulation log.info("\n\n") log.info("stage 1: train or refine the model with tabulation") - # be careful here, if one want to refine the model - jdata["training"]["stop_batch"] = jdata["training"]["save_freq"] control_file = "compress.json" with open(control_file, "w") as fp: json.dump(jdata, fp, indent=4) diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index a29fd3b7f2..67ddf67b90 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -302,6 +302,29 @@ def modifier_variant_type_args(): optional = False, doc = doc_modifier_type) +# --- model compression configurations: --- # +def model_compression(): + doc_compress = "The name of the frozen dipole model file." + doc_model_file = f"The input model file, which will be compressed by the DeePMD-kit." + doc_table_config = f"The arguments of model compression, including extrapolate(scale of model extrapolation), stride(uniform stride of tabulation's first and second table), and frequency(frequency of tabulation overflow check)." + + return [ + Argument("compress", bool, optional = False, default = True, doc = doc_compress), + Argument("model_file", str, optional = False, default = 'frozen_model.pb', doc = doc_model_file), + Argument("table_config", list, optional = False, default = [5, 0.01, 0.1, -1], doc = doc_table_config), + ] + +# --- model compression configurations: --- # +def model_compression_type_args(): + doc_compress_type = "The type of model compression, which should be consistent with the descriptor type." + + return Variant("type", [ + Argument("se_e2_a", dict, model_compression(), alias = ['se_a']) + ], + optional = True, + default_tag = 'se_e2_a', + doc = doc_compress_type) + def model_args (): doc_type_map = 'A list of strings. Give the name to each type of atoms.' @@ -314,6 +337,7 @@ def model_args (): doc_smin_alpha = 'The short-range tabulated interaction will be swithed according to the distance of the nearest neighbor. This distance is calculated by softmin. This parameter is the decaying parameter in the softmin. It is only required when `use_srtab` is provided.' doc_sw_rmin = 'The lower boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.' doc_sw_rmax = 'The upper boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.' + doc_compress_config = 'Model compression configurations' ca = Argument("model", dict, [Argument("type_map", list, optional = True, doc = doc_type_map), @@ -326,6 +350,7 @@ def model_args (): Argument("descriptor", dict, [], [descrpt_variant_type_args()], doc = doc_descrpt), Argument("fitting_net", dict, [], [fitting_variant_type_args()], doc = doc_fitting), Argument("modifier", dict, [], [modifier_variant_type_args()], optional = True, doc = doc_modifier), + Argument("compress", dict, [], [model_compression_type_args()], optional = True, doc = doc_compress_config) ]) # print(ca.gen_doc()) return ca diff --git a/deepmd/utils/tabulate.py b/deepmd/utils/tabulate.py index ad13365f55..1590d459dd 100644 --- a/deepmd/utils/tabulate.py +++ b/deepmd/utils/tabulate.py @@ -41,13 +41,17 @@ def __init__(self, self.sub_graph, self.sub_graph_def = self._load_sub_graph() self.sub_sess = tf.Session(graph = self.sub_graph) - self.sel_a = self.graph.get_operation_by_name('DescrptSeA').get_attr('sel_a') + try: + self.sel_a = self.graph.get_operation_by_name('ProdEnvMatA').get_attr('sel_a') + self.descrpt = self.graph.get_operation_by_name ('ProdEnvMatA') + except Exception: + self.sel_a = self.graph.get_operation_by_name('DescrptSeA').get_attr('sel_a') + self.descrpt = self.graph.get_operation_by_name ('DescrptSeA') self.ntypes = self._get_tensor_value(self.graph.get_tensor_by_name ('descrpt_attr/ntypes:0')) - self.davg = self._get_tensor_value(self.graph.get_tensor_by_name ('descrpt_attr/t_avg:0')) self.dstd = self._get_tensor_value(self.graph.get_tensor_by_name ('descrpt_attr/t_std:0')) - self.descrpt = self.graph.get_operation_by_name ('DescrptSeA') + self.rcut = self.descrpt.get_attr('rcut_r') self.rcut_smth = self.descrpt.get_attr('rcut_r_smth') diff --git a/source/tests/model_compression/dp-original.pbtxt b/source/tests/model_compression/dp-original.pbtxt new file mode 100644 index 0000000000..01322e07a6 --- /dev/null +++ b/source/tests/model_compression/dp-original.pbtxt @@ -0,0 +1,25110 @@ +node { + name: "t_box" + op: "Placeholder" + attr { + key: "dtype" + value { + type: DT_DOUBLE + } + } + attr { + key: "shape" + value { + shape { + dim { + size: -1 + } + } + } + } +} +node { + name: "t_coord" + op: "Placeholder" + attr { + key: "dtype" + value { + type: DT_DOUBLE + } + } + attr { + key: "shape" + value { + shape { + dim { + size: -1 + } + } + } + } +} +node { + name: "t_type" + op: "Placeholder" + attr { + key: "dtype" + value { + type: DT_INT32 + } + } + attr { + key: "shape" + value { + shape { + dim { + size: -1 + } + } + } + } +} +node { + name: "t_natoms" + op: "Placeholder" + attr { + key: "dtype" + value { + type: DT_INT32 + } + } + attr { + key: "shape" + value { + shape { + dim { + size: 4 + } + } + } + } +} +node { + name: "t_mesh" + op: "Placeholder" + attr { + key: "dtype" + value { + type: DT_INT32 + } + } + attr { + key: "shape" + value { + shape { + dim { + size: -1 + } + } + } + } +} +node { + name: "model_attr/tmap" + op: "Const" + attr { + key: "dtype" + value { + type: DT_STRING + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_STRING + tensor_shape { + } + string_val: "O H" + } + } + } +} +node { + name: "model_attr/model_type" + op: "Const" + attr { + key: "dtype" + value { + type: DT_STRING + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_STRING + tensor_shape { + } + string_val: "ener" + } + } + } +} +node { + name: "model_attr/model_version" + op: "Const" + attr { + key: "dtype" + value { + type: DT_STRING + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_STRING + tensor_shape { + } + string_val: "1.0" + } + } + } +} +node { + name: "descrpt_attr/rcut" + op: "Const" + attr { + key: "dtype" + value { + type: DT_DOUBLE + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_DOUBLE + tensor_shape { + } + double_val: 6.0 + } + } + } +} +node { + name: "descrpt_attr/ntypes" + op: "Const" + attr { + key: "dtype" + value { + type: DT_INT32 + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_INT32 + tensor_shape { + } + int_val: 2 + } + } + } +} +node { + name: "descrpt_attr/t_avg" + op: "Const" + attr { + key: "dtype" + value { + type: DT_DOUBLE + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_DOUBLE + tensor_shape { + dim { + size: 2 + } + dim { + size: 552 + } + } + tensor_content: 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DT_INT32 + } + } + attr { + key: "value" + value { + tensor { + dtype: DT_INT32 + tensor_shape { + } + int_val: -1 + } + } + } +} +node { + name: "o_atom_virial/shape" + op: "Pack" + input: "o_atom_virial/shape/0" + input: "mul_18" + attr { + key: "N" + value { + i: 2 + } + } + attr { + key: "T" + value { + type: DT_INT32 + } + } + attr { + key: "axis" + value { + i: 0 + } + } +} +node { + name: "o_atom_virial" + op: "Reshape" + input: "ProdVirialSeA:1" + input: "o_atom_virial/shape" + attr { + key: "T" + value { + type: DT_DOUBLE + } + } + attr { + key: "Tshape" + value { + type: DT_INT32 + } + } +} +library { +} +versions { +} diff --git a/source/tests/model_compression/input.json b/source/tests/model_compression/input.json new file mode 100644 index 0000000000..951868e603 --- /dev/null +++ b/source/tests/model_compression/input.json @@ -0,0 +1,66 @@ +{ + "_comment": " model parameters", + "model": { +"type_map": ["O", "H"], +"descriptor" :{ + "type": "se_e2_a", + "sel": [46, 92], + "rcut_smth": 0.50, + "rcut": 6.00, + "neuron": [4, 8, 16], + "resnet_dt": false, + "axis_neuron": 16, + "seed": 1, + "_comment": " that's all" +}, +"fitting_net" : { + "neuron": [20, 20, 20], + "resnet_dt": true, + "seed": 1, + "_comment": " that's all" +}, +"_comment": " that's all" + }, + + "learning_rate" :{ +"type": "exp", +"decay_steps": 5000, +"start_lr": 0.001, +"stop_lr": 3.51e-8, +"_comment": "that's all" + }, + + "loss" :{ +"type": "ener", +"start_pref_e": 0.02, +"limit_pref_e": 1, +"start_pref_f": 1000, +"limit_pref_f": 1, +"start_pref_v": 0, +"limit_pref_v": 0, +"_comment": " that's all" + }, + + "training" : { +"training_data": { + "systems": ["../../examples/water/data/data_0", "../../examples/water/data/data_1", "../../examples/water/data/data_2"], + "batch_size": "auto", + "_comment": "that's all" +}, +"validation_data":{ + "systems": ["../../examples/water/data/data_3"], + "batch_size": 1, + "numb_btch": 3, + "_comment": "that's all" +}, +"numb_steps": 1000000, +"seed": 10, +"disp_file": "lcurve.out", +"disp_freq": 100, +"save_freq": 1000, +"_comment": "that's all" + }, + + "_comment": "that's all" +} + diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py new file mode 100644 index 0000000000..7afe44a51b --- /dev/null +++ b/source/tests/test_model_compression.py @@ -0,0 +1,383 @@ +import os,sys,platform,shutil,dpdata +import numpy as np +import unittest + +from infer.convert2pb import convert_pbtxt_to_pb +from deepmd.infer import DeepPot +from deepmd.env import MODEL_VERSION +# from deepmd.entrypoints.compress import compress +from common import tests_path + +from deepmd.env import GLOBAL_NP_FLOAT_PRECISION +if GLOBAL_NP_FLOAT_PRECISION == np.float32 : + default_places = 4 +else : + default_places = 6 + +class TestModelMajorCompatability(unittest.TestCase) : + def setUp(self): + model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + with open(model_file, 'r') as fp: + # data = fp.read().replace('\n', '') + data = fp.read().split("\n") + for ii in range(len(data)): + if "model_attr/model_version" in data[ii]: + for jj in range(ii, len(data)): + if "string_val:" in data[jj]: + data[jj] = data[jj].replace(MODEL_VERSION, "0.0") + break + self.version_pbtxt = str(tests_path / "dp-original-ver.pbtxt") + self.version_pb = str(tests_path / "dp-original.pb") + self.compressed_pb = str(tests_path / "dp-compressed.pb") + with open(self.version_pbtxt, "w") as fp: + fp.write("\n".join(data)) + convert_pbtxt_to_pb(self.version_pbtxt, self.version_pb) + ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + assert(ret == 0), "Model compression error!" + + def tearDown(self): + os.remove(self.version_pbtxt) + os.remove(self.version_pb) + os.remove("dp-compressed.pb") + os.remove("compress.json") + os.remove("checkpoint") + os.remove("lcurve.out") + os.remove("model.ckpt.meta") + os.remove("model.ckpt.index") + os.remove("model.ckpt.data-00000-of-00001") + + def test(self): + with self.assertRaises(RuntimeError) as context: + DeepPot(str(self.version_pb)) + DeepPot(str(self.compressed_pb)) + self.assertTrue('incompatible' in str(context.exception)) + self.assertTrue(MODEL_VERSION in str(context.exception)) + self.assertTrue('0.0' in str(context.exception)) + + +class TestDeepPotAPBC(unittest.TestCase) : + def setUp(self): + model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) + ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + assert(ret == 0), "Model compression error!" + + self.dp_original = DeepPot("dp-original.pb") + self.dp_compressed = DeepPot("dp-compressed.pb") + 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, 1, 1, 0, 1, 1] + self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) + + def tearDown(self): + os.remove("dp-original.pb") + os.remove("dp-compressed.pb") + os.remove("compress.json") + os.remove("checkpoint") + os.remove("lcurve.out") + os.remove("model.ckpt.meta") + os.remove("model.ckpt.index") + os.remove("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) + 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(), 6.0, 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): + 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + def test_1frame_atm(self): + 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(ae0.size): + self.assertAlmostEqual(ae0.reshape([-1])[ii], ae1.reshape([-1])[ii], places = default_places) + for ii in range(av0.size): + self.assertAlmostEqual(av0.reshape([-1])[ii], av1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + def test_2frame_atm(self): + 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(ae0.size): + self.assertAlmostEqual(ae0.reshape([-1])[ii], ae1.reshape([-1])[ii], places = default_places) + for ii in range(av0.size): + self.assertAlmostEqual(av0.reshape([-1])[ii], av1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + +class TestDeepPotANoPBC(unittest.TestCase) : + def setUp(self): + model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) + ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + assert(ret == 0), "Model compression error!" + + self.dp_original = DeepPot("dp-original.pb") + self.dp_compressed = DeepPot("dp-compressed.pb") + 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, 1, 1, 0, 1, 1] + self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) + + def tearDown(self): + os.remove("dp-original.pb") + os.remove("dp-compressed.pb") + os.remove("compress.json") + os.remove("checkpoint") + os.remove("lcurve.out") + os.remove("model.ckpt.meta") + os.remove("model.ckpt.index") + os.remove("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) + # 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + def test_1frame_atm(self): + 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(ae0.size): + self.assertAlmostEqual(ae0.reshape([-1])[ii], ae1.reshape([-1])[ii], places = default_places) + for ii in range(av0.size): + self.assertAlmostEqual(av0.reshape([-1])[ii], av1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + def test_2frame_atm(self): + 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(ae0.size): + self.assertAlmostEqual(ae0.reshape([-1])[ii], ae1.reshape([-1])[ii], places = default_places) + for ii in range(av0.size): + self.assertAlmostEqual(av0.reshape([-1])[ii], av1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + +class TestDeepPotALargeBoxNoPBC(unittest.TestCase) : + def setUp(self): + model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) + ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + assert(ret == 0), "Model compression error!" + + self.dp_original = DeepPot("dp-original.pb") + self.dp_compressed = DeepPot("dp-compressed.pb") + 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, 1, 1, 0, 1, 1] + self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) + + def tearDown(self): + os.remove("dp-original.pb") + os.remove("dp-compressed.pb") + os.remove("compress.json") + os.remove("checkpoint") + os.remove("lcurve.out") + os.remove("model.ckpt.meta") + os.remove("model.ckpt.index") + os.remove("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) + # 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + def test_1frame_atm(self): + 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 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(ae0.size): + self.assertAlmostEqual(ae0.reshape([-1])[ii], ae1.reshape([-1])[ii], places = default_places) + for ii in range(av0.size): + self.assertAlmostEqual(av0.reshape([-1])[ii], av1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + for ii in range(nframes, 9): + self.assertAlmostEqual(vv0.reshape([-1])[ii], vv1.reshape([-1])[ii], places = default_places) + + def test_ase(self): + 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("dp-original.pb")) + water1 = Atoms('OHHOHH', + positions=self.coords.reshape((-1,3)), + cell=self.box.reshape((3,3)), + calculator=DP("dp-compressed.pb")) + ee0 = water0.get_potential_energy() + ff0 = water0.get_forces() + ee1 = water1.get_potential_energy() + ff1 = water1.get_forces() + nframes = 1 + for ii in range(ff0.size): + self.assertAlmostEqual(ff0.reshape([-1])[ii], ff1.reshape([-1])[ii], places = default_places) + for ii in range(nframes): + self.assertAlmostEqual(ee0.reshape([-1])[ii], ee1.reshape([-1])[ii], places = default_places) + From aa85dc9948348f802c2364b7669510d03468adc8 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Mon, 3 May 2021 10:57:28 +0800 Subject: [PATCH 02/15] fix bug of UT --- source/tests/test_model_compression.py | 23 +++++++++++++---------- 1 file changed, 13 insertions(+), 10 deletions(-) diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index 7afe44a51b..05beb5b70b 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -16,7 +16,8 @@ class TestModelMajorCompatability(unittest.TestCase) : def setUp(self): - model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + model_file = str(tests_path / os.path.join("model_compression", "dp-original.pbtxt")) + train_file = str(tests_path / os.path.join("model_compression", "input.json")) with open(model_file, 'r') as fp: # data = fp.read().replace('\n', '') data = fp.read().split("\n") @@ -32,7 +33,7 @@ def setUp(self): with open(self.version_pbtxt, "w") as fp: fp.write("\n".join(data)) convert_pbtxt_to_pb(self.version_pbtxt, self.version_pb) - ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" def tearDown(self): @@ -58,8 +59,9 @@ def test(self): class TestDeepPotAPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + train_file = str(tests_path / os.path.join("model_compression", "input.json")) convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) - ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -179,8 +181,9 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + train_file = str(tests_path / os.path.join("model_compression", "input.json")) convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) - ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -192,7 +195,7 @@ def setUp(self): 3.51, 2.51, 2.60, 4.27, 3.22, 1.56]) self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) + self.box = None def tearDown(self): os.remove("dp-original.pb") @@ -254,9 +257,8 @@ def test_1frame_atm(self): def test_2frame_atm(self): 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) + ee0, ff0, vv0, ae0, av0 = self.dp_original.eval(coords2, box, self.atype, atomic = True) + ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval(coords2, box, self.atype, atomic = True) # check shape of the returns nframes = 2 natoms = len(self.atype) @@ -287,8 +289,9 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) + train_file = str(tests_path / os.path.join("model_compression", "input.json")) convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) - ret = os.system('dp compress model_compression/input.json -i dp-original.pb -o dp-compressed.pb') + ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -300,7 +303,7 @@ def setUp(self): 3.51, 2.51, 2.60, 4.27, 3.22, 1.56]) self.atype = [0, 1, 1, 0, 1, 1] - self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) + self.box = np.array([19., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): os.remove("dp-original.pb") From 7992fab74c6b5c52ec025b47e4f94fa92af58d67 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Tue, 4 May 2021 01:19:39 +0800 Subject: [PATCH 03/15] fix bug of UT --- .../model_compression/data/set.000/box.npy | Bin 0 -> 3008 bytes .../model_compression/data/set.000/coord.npy | Bin 0 -> 184448 bytes .../model_compression/data/set.000/energy.npy | Bin 0 -> 448 bytes .../model_compression/data/set.000/force.npy | Bin 0 -> 184448 bytes source/tests/model_compression/data/type.raw | 192 ++++++++++++++++++ .../tests/model_compression/data/type_map.raw | 2 + source/tests/model_compression/input.json | 6 +- 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0000000000..97e8fdfcf8 --- /dev/null +++ b/source/tests/model_compression/data/type.raw @@ -0,0 +1,192 @@ +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +0 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 +1 diff --git a/source/tests/model_compression/data/type_map.raw b/source/tests/model_compression/data/type_map.raw new file mode 100644 index 0000000000..e900768b1d --- /dev/null +++ b/source/tests/model_compression/data/type_map.raw @@ -0,0 +1,2 @@ +O +H diff --git a/source/tests/model_compression/input.json b/source/tests/model_compression/input.json index 951868e603..ffb6e6c7dd 100644 --- a/source/tests/model_compression/input.json +++ b/source/tests/model_compression/input.json @@ -43,12 +43,12 @@ "training" : { "training_data": { - "systems": ["../../examples/water/data/data_0", "../../examples/water/data/data_1", "../../examples/water/data/data_2"], + "systems": ["model_compression/data"], "batch_size": "auto", "_comment": "that's all" }, "validation_data":{ - "systems": ["../../examples/water/data/data_3"], + "systems": ["model_compression/data"], "batch_size": 1, "numb_btch": 3, "_comment": "that's all" @@ -57,7 +57,7 @@ "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, -"save_freq": 1000, +"save_freq": 100, "_comment": "that's all" }, diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index 05beb5b70b..3fb8085382 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -39,13 +39,13 @@ def setUp(self): def tearDown(self): os.remove(self.version_pbtxt) os.remove(self.version_pb) - os.remove("dp-compressed.pb") - os.remove("compress.json") - os.remove("checkpoint") - os.remove("lcurve.out") - os.remove("model.ckpt.meta") - os.remove("model.ckpt.index") - os.remove("model.ckpt.data-00000-of-00001") + os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(str(tests_path / "compress.json")) + os.remove(str(tests_path / "checkpoint")) + os.remove(str(tests_path / "lcurve.out")) + os.remove(str(tests_path / "model.ckpt.meta")) + os.remove(str(tests_path / "model.ckpt.index")) + os.remove(str(tests_path / "model.ckpt.data-00000-of-00001")) def test(self): with self.assertRaises(RuntimeError) as context: @@ -76,14 +76,13 @@ def setUp(self): self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): - os.remove("dp-original.pb") - os.remove("dp-compressed.pb") - os.remove("compress.json") - os.remove("checkpoint") - os.remove("lcurve.out") - os.remove("model.ckpt.meta") - os.remove("model.ckpt.index") - os.remove("model.ckpt.data-00000-of-00001") + os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(str(tests_path / "compress.json")) + os.remove(str(tests_path / "checkpoint")) + os.remove(str(tests_path / "lcurve.out")) + os.remove(str(tests_path / "model.ckpt.meta")) + os.remove(str(tests_path / "model.ckpt.index")) + os.remove(str(tests_path / "model.ckpt.data-00000-of-00001")) def test_attrs(self): self.assertEqual(self.dp_original.get_ntypes(), 2) @@ -198,14 +197,13 @@ def setUp(self): self.box = None def tearDown(self): - os.remove("dp-original.pb") - os.remove("dp-compressed.pb") - os.remove("compress.json") - os.remove("checkpoint") - os.remove("lcurve.out") - os.remove("model.ckpt.meta") - os.remove("model.ckpt.index") - os.remove("model.ckpt.data-00000-of-00001") + os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(str(tests_path / "compress.json")) + os.remove(str(tests_path / "checkpoint")) + os.remove(str(tests_path / "lcurve.out")) + os.remove(str(tests_path / "model.ckpt.meta")) + os.remove(str(tests_path / "model.ckpt.index")) + os.remove(str(tests_path / "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) @@ -257,8 +255,8 @@ def test_1frame_atm(self): def test_2frame_atm(self): coords2 = np.concatenate((self.coords, self.coords)) - ee0, ff0, vv0, ae0, av0 = self.dp_original.eval(coords2, box, self.atype, atomic = True) - ee1, ff1, vv1, ae1, av1 = self.dp_compressed.eval(coords2, box, self.atype, atomic = True) + 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) @@ -306,14 +304,13 @@ def setUp(self): self.box = np.array([19., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): - os.remove("dp-original.pb") - os.remove("dp-compressed.pb") - os.remove("compress.json") - os.remove("checkpoint") - os.remove("lcurve.out") - os.remove("model.ckpt.meta") - os.remove("model.ckpt.index") - os.remove("model.ckpt.data-00000-of-00001") + os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(str(tests_path / "compress.json")) + os.remove(str(tests_path / "checkpoint")) + os.remove(str(tests_path / "lcurve.out")) + os.remove(str(tests_path / "model.ckpt.meta")) + os.remove(str(tests_path / "model.ckpt.index")) + os.remove(str(tests_path / "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) From daf5d4fb2cc27b7a54b897d9e525502d840d3d40 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Thu, 6 May 2021 11:24:55 +0800 Subject: [PATCH 04/15] fix bug of UT --- source/tests/test_model_compression.py | 53 ++++++++++++++++++++------ 1 file changed, 41 insertions(+), 12 deletions(-) diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index 3fb8085382..e0a782d63d 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -1,4 +1,4 @@ -import os,sys,platform,shutil,dpdata +import os,sys,platform,shutil,dpdata,json import numpy as np import unittest @@ -6,7 +6,7 @@ from deepmd.infer import DeepPot from deepmd.env import MODEL_VERSION # from deepmd.entrypoints.compress import compress -from common import tests_path +from common import j_loader, tests_path from deepmd.env import GLOBAL_NP_FLOAT_PRECISION if GLOBAL_NP_FLOAT_PRECISION == np.float32 : @@ -14,10 +14,14 @@ else : default_places = 6 +compression_path = 'model_compression' +input_file = os.path.join(compression_path, 'input.json') +INPUT = os.path.join(compression_path, 'train_input.json') + class TestModelMajorCompatability(unittest.TestCase) : def setUp(self): - model_file = str(tests_path / os.path.join("model_compression", "dp-original.pbtxt")) - train_file = str(tests_path / os.path.join("model_compression", "input.json")) + model_file = str(tests_path / os.path.join(compression_path, "dp-original.pbtxt")) + data_file = str(tests_path / os.path.join(compression_path, "data")) with open(model_file, 'r') as fp: # data = fp.read().replace('\n', '') data = fp.read().split("\n") @@ -33,12 +37,19 @@ def setUp(self): with open(self.version_pbtxt, "w") as fp: fp.write("\n".join(data)) convert_pbtxt_to_pb(self.version_pbtxt, self.version_pb) - ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") + jdata = j_loader(input_file) + print(jdata) + 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" def tearDown(self): os.remove(self.version_pbtxt) os.remove(self.version_pb) + os.remove(INPUT) os.remove(str(tests_path / "dp-compressed.pb")) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) @@ -59,9 +70,14 @@ def test(self): class TestDeepPotAPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) - train_file = str(tests_path / os.path.join("model_compression", "input.json")) + data_file = str(tests_path / os.path.join(compression_path, "data")) convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) - ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") + jdata = j_loader(input_file) + 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -76,6 +92,7 @@ def setUp(self): self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): + os.remove(INPUT) os.remove(str(tests_path / "dp-compressed.pb")) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) @@ -83,7 +100,7 @@ def tearDown(self): os.remove(str(tests_path / "model.ckpt.meta")) os.remove(str(tests_path / "model.ckpt.index")) os.remove(str(tests_path / "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) @@ -180,9 +197,14 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) - train_file = str(tests_path / os.path.join("model_compression", "input.json")) + data_file = str(tests_path / os.path.join(compression_path, "data")) convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) - ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") + jdata = j_loader(input_file) + 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -197,6 +219,7 @@ def setUp(self): self.box = None def tearDown(self): + os.remove(INPUT) os.remove(str(tests_path / "dp-compressed.pb")) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) @@ -287,9 +310,14 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) - train_file = str(tests_path / os.path.join("model_compression", "input.json")) + data_file = str(tests_path / os.path.join(compression_path, "data")) convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) - ret = os.system("dp compress " + train_file + " -i dp-original.pb -o dp-compressed.pb") + jdata = j_loader(input_file) + 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -304,6 +332,7 @@ def setUp(self): self.box = np.array([19., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): + os.remove(INPUT) os.remove(str(tests_path / "dp-compressed.pb")) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) From 0c02c43aea5658949dbeb4c894f2d0d1a516a2fa Mon Sep 17 00:00:00 2001 From: denghuilu Date: Thu, 6 May 2021 12:42:51 +0800 Subject: [PATCH 05/15] fix bug of UT --- source/tests/test_model_compression.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index e0a782d63d..0589e92dc4 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -16,7 +16,7 @@ compression_path = 'model_compression' input_file = os.path.join(compression_path, 'input.json') -INPUT = os.path.join(compression_path, 'train_input.json') +INPUT = str(tests_path / "train_input.json") class TestModelMajorCompatability(unittest.TestCase) : def setUp(self): From 1c5224b43a8620c40bec0e0a12e88a0f568f79bb Mon Sep 17 00:00:00 2001 From: denghuilu Date: Thu, 6 May 2021 13:14:26 +0800 Subject: [PATCH 06/15] fix bug of UT --- source/tests/test_model_compression.py | 21 +++++++++++++-------- 1 file changed, 13 insertions(+), 8 deletions(-) diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index 0589e92dc4..b4503eecde 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -38,12 +38,11 @@ def setUp(self): fp.write("\n".join(data)) convert_pbtxt_to_pb(self.version_pbtxt, self.version_pb) jdata = j_loader(input_file) - print(jdata) 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") + ret = os.system("dp compress " + INPUT + " -i " + self.version_pb + " -o " + self.compressed_pb) assert(ret == 0), "Model compression error!" def tearDown(self): @@ -71,13 +70,15 @@ class TestDeepPotAPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) data_file = str(tests_path / os.path.join(compression_path, "data")) - convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) + original_file = str(tests_path / "dp-original.pb") + compressed_file = str(tests_path / "dp-compressed.pb") + convert_pbtxt_to_pb(model_file, original_file) jdata = j_loader(input_file) 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") + ret = os.system("dp compress " + INPUT + " -i " + original_file + " -o " + compressed_file) assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -198,13 +199,15 @@ class TestDeepPotANoPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) data_file = str(tests_path / os.path.join(compression_path, "data")) - convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) + original_file = str(tests_path / "dp-original.pb") + compressed_file = str(tests_path / "dp-compressed.pb") + convert_pbtxt_to_pb(model_file, original_file) jdata = j_loader(input_file) 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") + ret = os.system("dp compress " + INPUT + " -i " + original_file + " -o " + compressed_file) assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") @@ -311,13 +314,15 @@ class TestDeepPotALargeBoxNoPBC(unittest.TestCase) : def setUp(self): model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) data_file = str(tests_path / os.path.join(compression_path, "data")) - convert_pbtxt_to_pb(model_file, str(tests_path / "dp-original.pb")) + original_file = str(tests_path / "dp-original.pb") + compressed_file = str(tests_path / "dp-compressed.pb") + convert_pbtxt_to_pb(model_file, original_file) jdata = j_loader(input_file) 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 compress " + INPUT + " -i dp-original.pb -o dp-compressed.pb") + ret = os.system("dp compress " + INPUT + " -i " + original_file + " -o " + compressed_file) assert(ret == 0), "Model compression error!" self.dp_original = DeepPot("dp-original.pb") From 7550e9c64c4122d59200a7a5b4cc8073faaf5dc4 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Thu, 6 May 2021 18:02:02 +0800 Subject: [PATCH 07/15] fix bug of UT --- .../tests/model_compression/dp-original.pbtxt | 25110 ---------------- source/tests/test_model_compression.py | 145 +- 2 files changed, 51 insertions(+), 25204 deletions(-) delete mode 100644 source/tests/model_compression/dp-original.pbtxt diff --git a/source/tests/model_compression/dp-original.pbtxt b/source/tests/model_compression/dp-original.pbtxt deleted file mode 100644 index 01322e07a6..0000000000 --- a/source/tests/model_compression/dp-original.pbtxt +++ /dev/null @@ -1,25110 +0,0 @@ -node { - name: "t_box" - op: "Placeholder" - attr { - key: "dtype" - value { - type: DT_DOUBLE - } - } - attr { - key: "shape" - value { - shape { - dim { - size: -1 - } - } - } - } -} -node { - name: "t_coord" - op: "Placeholder" - attr { - key: "dtype" - value { - type: DT_DOUBLE - } - } - attr { - key: "shape" - value { - shape { - dim { - size: -1 - } - } - } - } -} -node { - name: "t_type" - op: "Placeholder" - attr { - key: "dtype" - value { - type: DT_INT32 - } - } - attr { - key: "shape" - value { - shape { - dim { - size: -1 - } - } - } - } -} -node { - name: "t_natoms" - op: "Placeholder" - attr { - key: "dtype" - value { - type: DT_INT32 - } - } - attr { - key: "shape" - value { - shape { - dim { - size: 4 - } - } - } - } -} -node { - name: "t_mesh" - op: "Placeholder" - attr { - key: "dtype" - value { - type: DT_INT32 - } - } - attr { - key: "shape" - value { - shape { - dim { - size: -1 - } - } - } - } -} -node { - name: "model_attr/tmap" - op: "Const" - attr { - key: "dtype" - value { - type: DT_STRING - } - } - attr { - key: "value" - value { - tensor { - dtype: DT_STRING - tensor_shape { - } - string_val: "O H" - } - } - } -} -node { - name: "model_attr/model_type" - op: "Const" - attr { - key: "dtype" - value { - type: DT_STRING - } - } - attr { - key: "value" - value { - tensor { - dtype: DT_STRING - tensor_shape { - } - string_val: "ener" - } - } - } -} -node { - name: "model_attr/model_version" - op: "Const" - attr { - key: "dtype" - value { - type: DT_STRING - } - } - attr { - key: "value" - value { - tensor { - dtype: DT_STRING - tensor_shape { - } - string_val: "1.0" - } - } - } -} -node { - name: "descrpt_attr/rcut" - op: "Const" - attr { - key: "dtype" - value { - type: DT_DOUBLE - } - } - attr { - key: "value" - value { - tensor { - dtype: DT_DOUBLE - tensor_shape { - } - double_val: 6.0 - } - } - } -} -node { - name: "descrpt_attr/ntypes" - op: "Const" - attr { - key: "dtype" - value { - type: DT_INT32 - } - } - attr { - key: "value" - value { - tensor { - dtype: DT_INT32 - tensor_shape { - } - int_val: 2 - } - } - } -} -node { - name: "descrpt_attr/t_avg" - op: "Const" - attr { - key: "dtype" - value { - type: DT_DOUBLE - } - } - attr { - key: "value" - value { - tensor { - dtype: DT_DOUBLE - tensor_shape { - dim { - size: 2 - } - dim { - size: 552 - } - } - tensor_content: 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deepmd.env import MODEL_VERSION # from deepmd.entrypoints.compress import compress @@ -14,75 +13,26 @@ else : default_places = 6 -compression_path = 'model_compression' -input_file = os.path.join(compression_path, 'input.json') -INPUT = str(tests_path / "train_input.json") - -class TestModelMajorCompatability(unittest.TestCase) : - def setUp(self): - model_file = str(tests_path / os.path.join(compression_path, "dp-original.pbtxt")) - data_file = str(tests_path / os.path.join(compression_path, "data")) - with open(model_file, 'r') as fp: - # data = fp.read().replace('\n', '') - data = fp.read().split("\n") - for ii in range(len(data)): - if "model_attr/model_version" in data[ii]: - for jj in range(ii, len(data)): - if "string_val:" in data[jj]: - data[jj] = data[jj].replace(MODEL_VERSION, "0.0") - break - self.version_pbtxt = str(tests_path / "dp-original-ver.pbtxt") - self.version_pb = str(tests_path / "dp-original.pb") - self.compressed_pb = str(tests_path / "dp-compressed.pb") - with open(self.version_pbtxt, "w") as fp: - fp.write("\n".join(data)) - convert_pbtxt_to_pb(self.version_pbtxt, self.version_pb) - jdata = j_loader(input_file) - 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 compress " + INPUT + " -i " + self.version_pb + " -o " + self.compressed_pb) - assert(ret == 0), "Model compression error!" - - def tearDown(self): - os.remove(self.version_pbtxt) - os.remove(self.version_pb) - os.remove(INPUT) - os.remove(str(tests_path / "dp-compressed.pb")) - os.remove(str(tests_path / "compress.json")) - os.remove(str(tests_path / "checkpoint")) - os.remove(str(tests_path / "lcurve.out")) - os.remove(str(tests_path / "model.ckpt.meta")) - os.remove(str(tests_path / "model.ckpt.index")) - os.remove(str(tests_path / "model.ckpt.data-00000-of-00001")) - - def test(self): - with self.assertRaises(RuntimeError) as context: - DeepPot(str(self.version_pb)) - DeepPot(str(self.compressed_pb)) - self.assertTrue('incompatible' in str(context.exception)) - self.assertTrue(MODEL_VERSION in str(context.exception)) - self.assertTrue('0.0' in str(context.exception)) - class TestDeepPotAPBC(unittest.TestCase) : def setUp(self): - model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) - data_file = str(tests_path / os.path.join(compression_path, "data")) - original_file = str(tests_path / "dp-original.pb") - compressed_file = str(tests_path / "dp-compressed.pb") - convert_pbtxt_to_pb(model_file, original_file) - jdata = j_loader(input_file) - jdata["training"]["training_data"]["systems"] = data_file - jdata["training"]["validation_data"]["systems"] = data_file - with open(INPUT, "w") as fp: + 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 compress " + INPUT + " -i " + original_file + " -o " + compressed_file) + + ret = os.system("dp train " + self.INPUT) + ret = os.system("dp freeze -o " + self.frozen_model) + ret = os.system("dp compress " + self.INPUT + " -i " + self.frozen_model + " -o " + self.compressed_model) assert(ret == 0), "Model compression error!" - self.dp_original = DeepPot("dp-original.pb") - self.dp_compressed = DeepPot("dp-compressed.pb") + self.dp_original = DeepPot(self.frozen_model) + self.dp_compressed = DeepPot(self.compressed_model) self.coords = np.array([12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, @@ -93,8 +43,9 @@ def setUp(self): self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): - os.remove(INPUT) - os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(self.INPUT) + os.remove(self.frozen_model) + os.remove(self.compressed_model) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) os.remove(str(tests_path / "lcurve.out")) @@ -197,21 +148,23 @@ def test_2frame_atm(self): class TestDeepPotANoPBC(unittest.TestCase) : def setUp(self): - model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) - data_file = str(tests_path / os.path.join(compression_path, "data")) - original_file = str(tests_path / "dp-original.pb") - compressed_file = str(tests_path / "dp-compressed.pb") - convert_pbtxt_to_pb(model_file, original_file) - jdata = j_loader(input_file) - jdata["training"]["training_data"]["systems"] = data_file - jdata["training"]["validation_data"]["systems"] = data_file - with open(INPUT, "w") as fp: + 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 compress " + INPUT + " -i " + original_file + " -o " + compressed_file) + + ret = os.system("dp train " + self.INPUT) + ret = os.system("dp freeze -o " + self.frozen_model) + ret = os.system("dp compress " + self.INPUT + " -i " + self.frozen_model + " -o " + self.compressed_model) assert(ret == 0), "Model compression error!" - self.dp_original = DeepPot("dp-original.pb") - self.dp_compressed = DeepPot("dp-compressed.pb") + self.dp_original = DeepPot(self.frozen_model) + self.dp_compressed = DeepPot(self.compressed_model) self.coords = np.array([12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, @@ -222,8 +175,9 @@ def setUp(self): self.box = None def tearDown(self): - os.remove(INPUT) - os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(self.INPUT) + os.remove(self.frozen_model) + os.remove(self.compressed_model) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) os.remove(str(tests_path / "lcurve.out")) @@ -312,21 +266,23 @@ def test_2frame_atm(self): class TestDeepPotALargeBoxNoPBC(unittest.TestCase) : def setUp(self): - model_file = str(tests_path / os.path.join("model_compression","dp-original.pbtxt")) - data_file = str(tests_path / os.path.join(compression_path, "data")) - original_file = str(tests_path / "dp-original.pb") - compressed_file = str(tests_path / "dp-compressed.pb") - convert_pbtxt_to_pb(model_file, original_file) - jdata = j_loader(input_file) - jdata["training"]["training_data"]["systems"] = data_file - jdata["training"]["validation_data"]["systems"] = data_file - with open(INPUT, "w") as fp: + 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 compress " + INPUT + " -i " + original_file + " -o " + compressed_file) + + ret = os.system("dp train " + self.INPUT) + ret = os.system("dp freeze -o " + self.frozen_model) + ret = os.system("dp compress " + self.INPUT + " -i " + self.frozen_model + " -o " + self.compressed_model) assert(ret == 0), "Model compression error!" - self.dp_original = DeepPot("dp-original.pb") - self.dp_compressed = DeepPot("dp-compressed.pb") + self.dp_original = DeepPot(self.frozen_model) + self.dp_compressed = DeepPot(self.compressed_model) self.coords = np.array([12.83, 2.56, 2.18, 12.09, 2.87, 2.74, 00.25, 3.32, 1.68, @@ -337,8 +293,9 @@ def setUp(self): self.box = np.array([19., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): - os.remove(INPUT) - os.remove(str(tests_path / "dp-compressed.pb")) + os.remove(self.INPUT) + os.remove(self.frozen_model) + os.remove(self.compressed_model) os.remove(str(tests_path / "compress.json")) os.remove(str(tests_path / "checkpoint")) os.remove(str(tests_path / "lcurve.out")) From e0269da44adbf7557b0f8dc8d574fcef587351d3 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Thu, 6 May 2021 20:28:20 +0800 Subject: [PATCH 08/15] fix bug of UT --- source/tests/model_compression/input.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/tests/model_compression/input.json b/source/tests/model_compression/input.json index ffb6e6c7dd..599311e784 100644 --- a/source/tests/model_compression/input.json +++ b/source/tests/model_compression/input.json @@ -53,7 +53,7 @@ "numb_btch": 3, "_comment": "that's all" }, -"numb_steps": 1000000, +"numb_steps": 100, "seed": 10, "disp_file": "lcurve.out", "disp_freq": 100, From a864f3064d1df6b05450d59c7daa540c0621a9e2 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Thu, 6 May 2021 21:35:52 +0800 Subject: [PATCH 09/15] fix bug of UT --- deepmd/descriptor/se_a.py | 4 ++++ source/tests/test_model_compression.py | 2 +- 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index ab0ba46042..7d95fefbff 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -555,6 +555,8 @@ def _concat_type_embedding( def _filter_lower( self, + type_i, + type_input, start_index, incrs_index, inputs, @@ -641,6 +643,7 @@ def _filter( if type_embedding is None: for type_i in range(self.ntypes): ret = self._filter_lower( + type_i, type_input, start_index, self.sel_a[type_i], inputs, nframes, @@ -660,6 +663,7 @@ def _filter( start_index += self.sel_a[type_i] else : xyz_scatter_1 = self._filter_lower( + type_i, type_input, start_index, np.cumsum(self.sel_a)[-1], inputs, nframes, diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index b57068dc90..43e653a961 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -11,7 +11,7 @@ if GLOBAL_NP_FLOAT_PRECISION == np.float32 : default_places = 4 else : - default_places = 6 + default_places = 4 class TestDeepPotAPBC(unittest.TestCase) : From 6365093ea55389f65124d847dab761b199c3d8b3 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Fri, 7 May 2021 11:00:56 +0800 Subject: [PATCH 10/15] fix bug of UT --- source/tests/test_model_compression.py | 60 ++++++++++++++------------ 1 file changed, 33 insertions(+), 27 deletions(-) diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index 43e653a961..bf9034f267 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -13,6 +13,9 @@ else : default_places = 4 +def file_delete(file) : + if os.path.exists(file): + os.remove(file) class TestDeepPotAPBC(unittest.TestCase) : def setUp(self): @@ -43,15 +46,16 @@ def setUp(self): self.box = np.array([13., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): - os.remove(self.INPUT) - os.remove(self.frozen_model) - os.remove(self.compressed_model) - os.remove(str(tests_path / "compress.json")) - os.remove(str(tests_path / "checkpoint")) - os.remove(str(tests_path / "lcurve.out")) - os.remove(str(tests_path / "model.ckpt.meta")) - os.remove(str(tests_path / "model.ckpt.index")) - os.remove(str(tests_path / "model.ckpt.data-00000-of-00001")) + 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) @@ -175,15 +179,16 @@ def setUp(self): self.box = None def tearDown(self): - os.remove(self.INPUT) - os.remove(self.frozen_model) - os.remove(self.compressed_model) - os.remove(str(tests_path / "compress.json")) - os.remove(str(tests_path / "checkpoint")) - os.remove(str(tests_path / "lcurve.out")) - os.remove(str(tests_path / "model.ckpt.meta")) - os.remove(str(tests_path / "model.ckpt.index")) - os.remove(str(tests_path / "model.ckpt.data-00000-of-00001")) + 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) @@ -293,15 +298,16 @@ def setUp(self): self.box = np.array([19., 0., 0., 0., 13., 0., 0., 0., 13.]) def tearDown(self): - os.remove(self.INPUT) - os.remove(self.frozen_model) - os.remove(self.compressed_model) - os.remove(str(tests_path / "compress.json")) - os.remove(str(tests_path / "checkpoint")) - os.remove(str(tests_path / "lcurve.out")) - os.remove(str(tests_path / "model.ckpt.meta")) - os.remove(str(tests_path / "model.ckpt.index")) - os.remove(str(tests_path / "model.ckpt.data-00000-of-00001")) + 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) From 5296e0d7d0160e1e94848d17cfa397a7be41b547 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Fri, 7 May 2021 20:08:38 +0800 Subject: [PATCH 11/15] fix bug of UT --- deepmd/descriptor/se_a.py | 2 +- source/tests/test_model_compression.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index 7d95fefbff..3485615254 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -607,7 +607,7 @@ def _filter_lower( self.filter_precision, activation_fn = activation_fn, resnet_dt = self.filter_resnet_dt, - name_suffix = suffix, + name_suffix = "_"+str(type_i), stddev = stddev, bavg = bavg, seed = seed, diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index bf9034f267..f94059d6cd 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -11,7 +11,7 @@ if GLOBAL_NP_FLOAT_PRECISION == np.float32 : default_places = 4 else : - default_places = 4 + default_places = 6 def file_delete(file) : if os.path.exists(file): From 4971710c4d0a1518a15b17451083a37bb55f1762 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Sun, 9 May 2021 16:27:54 +0800 Subject: [PATCH 12/15] fix bug of UT --- deepmd/fit/ener.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/fit/ener.py b/deepmd/fit/ener.py index 823a77a28c..b6892df3e3 100644 --- a/deepmd/fit/ener.py +++ b/deepmd/fit/ener.py @@ -267,7 +267,7 @@ def _build_lower( 1, activation_fn = None, bavg = bias_atom_e, - name='final_layer_'+suffix, + name='final_layer'+suffix, reuse=reuse, seed = self.seed, precision = self.fitting_precision, From d48f0e1eeca943db2b15de9e45e1da69c756cb64 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Sun, 9 May 2021 16:47:11 +0800 Subject: [PATCH 13/15] fix bug of UT --- deepmd/descriptor/se_a.py | 1 + 1 file changed, 1 insertion(+) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index 3485615254..40738c2668 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -640,6 +640,7 @@ def _filter( outputs_size_2 = self.n_axis_neuron with tf.variable_scope(name, reuse=reuse): start_index = 0 + type_i = 0 if type_embedding is None: for type_i in range(self.ntypes): ret = self._filter_lower( From 3300002df5978a247f0a3f14c6dacce0d753a3ce Mon Sep 17 00:00:00 2001 From: denghuilu Date: Sun, 9 May 2021 17:10:36 +0800 Subject: [PATCH 14/15] fix bug of UT --- source/tests/test_model_compression.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/tests/test_model_compression.py b/source/tests/test_model_compression.py index f94059d6cd..ac3529caa1 100644 --- a/source/tests/test_model_compression.py +++ b/source/tests/test_model_compression.py @@ -363,11 +363,11 @@ def test_ase(self): water0 = Atoms('OHHOHH', positions=self.coords.reshape((-1,3)), cell=self.box.reshape((3,3)), - calculator=DP("dp-original.pb")) + calculator=DP(self.frozen_model)) water1 = Atoms('OHHOHH', positions=self.coords.reshape((-1,3)), cell=self.box.reshape((3,3)), - calculator=DP("dp-compressed.pb")) + calculator=DP(self.compressed_model)) ee0 = water0.get_potential_energy() ff0 = water0.get_forces() ee1 = water1.get_potential_energy() From f06e8abe19748775ad93fe0da128fc38e9de7843 Mon Sep 17 00:00:00 2001 From: denghuilu Date: Sun, 9 May 2021 23:57:21 +0800 Subject: [PATCH 15/15] adjust code structure model compression --- deepmd/descriptor/se_a.py | 2 +- deepmd/utils/argcheck.py | 2 +- .../model_compression/data/set.000/box.npy | Bin 3008 -> 488 bytes .../model_compression/data/set.000/coord.npy | Bin 184448 -> 23168 bytes .../model_compression/data/set.000/energy.npy | Bin 448 -> 168 bytes .../model_compression/data/set.000/force.npy | Bin 184448 -> 23168 bytes 6 files changed, 2 insertions(+), 2 deletions(-) diff --git a/deepmd/descriptor/se_a.py b/deepmd/descriptor/se_a.py index 40738c2668..aa8b88145c 100644 --- a/deepmd/descriptor/se_a.py +++ b/deepmd/descriptor/se_a.py @@ -607,7 +607,7 @@ def _filter_lower( self.filter_precision, activation_fn = activation_fn, resnet_dt = self.filter_resnet_dt, - name_suffix = "_"+str(type_i), + name_suffix = suffix, stddev = stddev, bavg = bavg, seed = seed, diff --git a/deepmd/utils/argcheck.py b/deepmd/utils/argcheck.py index 7e806454f2..ceafe89193 100644 --- a/deepmd/utils/argcheck.py +++ b/deepmd/utils/argcheck.py @@ -322,7 +322,7 @@ def modifier_variant_type_args(): # --- model compression configurations: --- # def model_compression(): - doc_compress = "The name of the frozen dipole model file." + doc_compress = "The name of the frozen model file." doc_model_file = f"The input model file, which will be compressed by the DeePMD-kit." doc_table_config = f"The arguments of model compression, including extrapolate(scale of model extrapolation), stride(uniform stride of tabulation's first and second table), and frequency(frequency of tabulation overflow check)." diff --git a/source/tests/model_compression/data/set.000/box.npy b/source/tests/model_compression/data/set.000/box.npy index 6ad2de625b40040a2d13248dd8b197a0f885bdc0..1f5de3f920c3223e74b9192a54a1372b66a6ac09 100644 GIT binary patch delta 12 TcmX>g{(^aeEu-N^yH$(;A1wr2 delta 60 bcmaFCd_a7HEu+OoyH$*n1sHFTfF}R|p~e;K diff --git a/source/tests/model_compression/data/set.000/coord.npy b/source/tests/model_compression/data/set.000/coord.npy index 8bd448b1254784551c11c2c238af183a8dc0a4f3..3ab45710070ea27e776562a56f13dec638e99ec2 100644 GIT binary patch delta 14 VcmZoz$lb7&ae^(Q;YK^BC;%ti1nmF- delta 162564 zcmW)ncRW>(|Hrd8*;`2Vjxz6gy%8cbsAx|~r6Nh{qEdDVO$qIy(n8#Gl2j_8O{pkt zC4DqRzx)0DasR%Ld(U}~*YovyCtngtE|J^mDdKXT=M}-9d0Cxa-9OGO+dK{8MUB{H 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