From a51b924d4f87e18ff79191b80a867efddfa32f3d Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Fri, 19 Sep 2025 11:37:46 +0800 Subject: [PATCH 01/26] support paddle inference in deepeval --- deepmd/pd/entrypoints/main.py | 20 +++ deepmd/pd/infer/deep_eval.py | 161 ++++++++++++++---- .../model/atomic_model/base_atomic_model.py | 7 +- .../pd/model/atomic_model/dp_atomic_model.py | 10 +- deepmd/pd/model/descriptor/dpa3.py | 20 ++- deepmd/pd/model/descriptor/repflows.py | 10 +- deepmd/pd/model/task/fitting.py | 8 +- 7 files changed, 190 insertions(+), 46 deletions(-) diff --git a/deepmd/pd/entrypoints/main.py b/deepmd/pd/entrypoints/main.py index 4e47dbfe77..3076f9a54c 100644 --- a/deepmd/pd/entrypoints/main.py +++ b/deepmd/pd/entrypoints/main.py @@ -409,6 +409,26 @@ def freeze( ], full_graph=True, ) + for method_name in [ + "get_rcut", + "get_type_map", + "get_dim_fparam", + "get_dim_aparam", + "get_intensive", + "get_sel_type", + "get_numb_dos", + "get_task_dim", + ]: + if hasattr(model, method_name): + setattr( + model, + method_name, + paddle.jit.to_static( + getattr(model, method_name), + input_spec=[], + full_graph=True, + ), + ) if output.endswith(".json"): output = output[:-5] paddle.jit.save( diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 61c3f9e9a3..2752d4e81f 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -35,6 +35,7 @@ from deepmd.pd.utils.env import ( DEVICE, GLOBAL_PD_FLOAT_PRECISION, + JIT, RESERVED_PRECISION_DICT, enable_prim, ) @@ -114,12 +115,38 @@ def __init__( # model = paddle.jit.to_static(model) self.dp = ModelWrapper(model) self.dp.set_state_dict(state_dict) + self.rcut = self.dp.model["Default"].get_rcut() + self.type_map = self.dp.model["Default"].get_type_map() else: - # self.dp = paddle.jit.load(self.model_path.split(".json")[0]) - raise ValueError(f"Unknown model file format: {self.model_path}!") + self.dp = paddle.jit.load(self.model_path.split(".json")[0]) + self.rcut = self.dp.get_rcut().item() + self.type_map = [chr(i) for i in self.dp.get_type_map().numpy()] + if JIT: + from paddle import inference as paddle_inference + + pdmodel_path = self.model_path + pdiparams_path = self.model_path.replace(".json", ".pdiparams") + config = paddle_inference.Config(pdmodel_path, pdiparams_path) + config.enable_custom_passes( + ["add_shadow_output_after_dead_parameter_pass"], True + ) + config.enable_use_gpu(4096, 0) + + self.predictor = paddle_inference.create_predictor(config) + self.coord_handle = self.predictor.get_input_handle("coord") + self.atype_handle = self.predictor.get_input_handle("atype") + self.box_handle = self.predictor.get_input_handle("box") + + self.atom_energy_handle = self.predictor.get_output_handle( + "fetch_name_0" + ) + # self.atom_virial_handle = self.predictor.get_output_handle("fetch_name_1") + self.energy_handle = self.predictor.get_output_handle("fetch_name_2") + self.force_handle = self.predictor.get_output_handle("fetch_name_3") + self.mask_handle = self.predictor.get_output_handle("fetch_name_4") + self.virial_handle = self.predictor.get_output_handle("fetch_name_5") + self.dp.eval() - self.rcut = self.dp.model["Default"].get_rcut() - self.type_map = self.dp.model["Default"].get_type_map() if isinstance(auto_batch_size, bool): if auto_batch_size: self.auto_batch_size = AutoBatchSize() @@ -131,7 +158,11 @@ def __init__( self.auto_batch_size = auto_batch_size else: raise TypeError("auto_batch_size should be bool, int, or AutoBatchSize") - self._has_spin = getattr(self.dp.model["Default"], "has_spin", False) + self._has_spin = ( + getattr(self.dp.model["Default"], "has_spin", False) + if isinstance(self.dp, ModelWrapper) + else False + ) if callable(self._has_spin): self._has_spin = self._has_spin() @@ -368,23 +399,39 @@ def _eval_model( else: natoms = len(atom_types[0]) - coord_input = paddle.to_tensor( - coords.reshape([nframes, natoms, 3]).astype(prec), - dtype=GLOBAL_PD_FLOAT_PRECISION, - place=DEVICE, - ) - type_input = paddle.to_tensor( - atom_types.astype(NP_PRECISION_DICT[RESERVED_PRECISION_DICT[paddle.int64]]), - dtype=paddle.int64, - place=DEVICE, - ) - if cells is not None: - box_input = paddle.to_tensor( - cells.reshape([nframes, 3, 3]), + if not JIT: + coord_input = paddle.to_tensor( + coords.reshape([nframes, natoms, 3]).astype(prec), dtype=GLOBAL_PD_FLOAT_PRECISION, place=DEVICE, ) + type_input = paddle.to_tensor( + atom_types.astype( + NP_PRECISION_DICT[RESERVED_PRECISION_DICT[paddle.int64]] + ), + dtype=paddle.int64, + place=DEVICE, + ) else: + self.coord_handle.copy_from_cpu( + coords.reshape([nframes, natoms, 3]).astype(prec) + ) + self.atype_handle.copy_from_cpu( + atom_types.astype( + NP_PRECISION_DICT[RESERVED_PRECISION_DICT[paddle.int64]] + ) + ) + if cells is not None: + if not JIT: + box_input = paddle.to_tensor( + cells.reshape([nframes, 3, 3]), + dtype=GLOBAL_PD_FLOAT_PRECISION, + place=DEVICE, + ) + else: + self.box_handle.copy_from_cpu(cells.reshape([nframes, 3, 3])) + else: + box_t = None box_input = None if fparam is not None: fparam_input = to_paddle_tensor( @@ -401,29 +448,71 @@ def _eval_model( do_atomic_virial = any( x.category == OutputVariableCategory.DERV_C for x in request_defs ) - batch_output = model( - coord_input, - type_input, - box=box_input, - do_atomic_virial=do_atomic_virial, - fparam=fparam_input, - aparam=aparam_input, - ) + if not JIT: + batch_output = model( + coord_input, + type_input, + box_input, + # fparam=fparam_input, + # aparam=aparam_input, + # do_atomic_virial=do_atomic_virial, + ) + else: + self.predictor.run() + batch_output = { + "atom_energy": self.atom_energy_handle.copy_to_cpu(), + # "atom_virial": self.atom_virial_handle.copy_to_cpu(), + "energy": self.energy_handle.copy_to_cpu(), + "force": self.force_handle.copy_to_cpu(), + "mask": self.mask_handle.copy_to_cpu(), + "virial": self.virial_handle.copy_to_cpu(), + } if isinstance(batch_output, tuple): batch_output = batch_output[0] + # for k, v in batch_output.items(): + # print(k, v.shape) + # raise + if not isinstance(batch_output, dict): + """ + atom_energy [1, 24, 1] + energy [1, 1] + force [1, 24, 3] + virial [1, 9] + atom_virial [1, 1, 9] + mask [1, 24] + """ + batch_output = { + "atom_energy": batch_output[0], + # "atom_virial": batch_output[1], + "energy": batch_output[2], + "force": batch_output[3], + "mask": batch_output[4], + "virial": batch_output[5], + } results = [] for odef in request_defs: pd_name = self._OUTDEF_DP2BACKEND[odef.name] - if pd_name in batch_output: - shape = self._get_output_shape(odef, nframes, natoms) - out = batch_output[pd_name].reshape(shape).numpy() - results.append(out) + if JIT: + if pd_name in batch_output: + shape = self._get_output_shape(odef, nframes, natoms) + out = batch_output[pd_name].reshape(shape) + results.append(out) + else: + shape = self._get_output_shape(odef, nframes, natoms) + results.append( + np.full(np.abs(shape), np.nan, dtype=prec) + ) # this is kinda hacky else: - shape = self._get_output_shape(odef, nframes, natoms) - results.append( - np.full(np.abs(shape), np.nan, dtype=prec) - ) # this is kinda hacky + if pd_name in batch_output: + shape = self._get_output_shape(odef, nframes, natoms) + out = batch_output[pd_name].reshape(shape).numpy() + results.append(out) + else: + shape = self._get_output_shape(odef, nframes, natoms) + results.append( + np.full(np.abs(shape), np.nan, dtype=prec) + ) # this is kinda hacky return tuple(results) def _eval_model_spin( @@ -560,7 +649,9 @@ def eval_descriptor( descriptor Descriptors. """ - model = self.dp.model["Default"] + model = ( + self.dp.model["Default"] if isinstance(self.dp, ModelWrapper) else self.dp + ) model.set_eval_descriptor_hook(True) self.eval( coords, diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index 803964218a..083cb02eb9 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -84,6 +84,9 @@ def __init__( paddle.nn.Layer.__init__(self) BaseAtomicModel_.__init__(self) self.type_map = type_map + self.register_buffer( + "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map if c != " "]) + ) self.reinit_atom_exclude(atom_exclude_types) self.reinit_pair_exclude(pair_exclude_types) self.rcond = rcond @@ -124,7 +127,9 @@ def __getitem__(self, key): def get_type_map(self) -> list[str]: """Get the type map.""" - return self.type_map + if paddle.in_dynamic_mode(): + return self.type_map + return self.buffer_type_map def get_compute_stats_distinguish_types(self) -> bool: """Get whether the fitting net computes stats which are not distinguished between different types of atoms.""" diff --git a/deepmd/pd/model/atomic_model/dp_atomic_model.py b/deepmd/pd/model/atomic_model/dp_atomic_model.py index 00fefa4e2b..e00b2a750a 100644 --- a/deepmd/pd/model/atomic_model/dp_atomic_model.py +++ b/deepmd/pd/model/atomic_model/dp_atomic_model.py @@ -68,7 +68,7 @@ def __init__( # register 'type_map' as buffer def _string_to_array(s: str) -> list[int]: - return [ord(c) for c in s] + return [ord(c) for c in s if c != " "] self.register_buffer( "buffer_type_map", @@ -147,11 +147,15 @@ def fitting_output_def(self) -> FittingOutputDef: def get_rcut(self) -> float: """Get the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.descriptor.get_rcut() def get_sel(self) -> list[int]: """Get the neighbor selection.""" - return self.sel + if paddle.in_dynamic_mode(): + return self.sel + return self.descriptor.get_sel() def set_case_embd(self, case_idx: int): """ diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index 7754de01e5..66d6dac4ff 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -176,6 +176,10 @@ def init_subclass_params(sub_data, sub_class): self.use_loc_mapping = use_loc_mapping self.use_tebd_bias = use_tebd_bias self.type_map = type_map + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in self.type_map if c != " "]), + ) self.tebd_dim = self.repflow_args.n_dim self.type_embedding = TypeEmbedNet( ntypes, @@ -215,11 +219,15 @@ def init_subclass_params(sub_data, sub_class): def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.repflows.get_rcut() def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - return self.rcut_smth + if paddle.in_dynamic_mode(): + return self.rcut_smth + return self.repflows.get_rcut_smth() def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" @@ -227,7 +235,9 @@ def get_nsel(self) -> int: def get_sel(self) -> list[int]: """Returns the number of selected atoms for each type.""" - return self.sel + if paddle.in_dynamic_mode(): + return self.sel + return self.repflows.get_sel() def get_ntypes(self) -> int: """Returns the number of element types.""" @@ -235,7 +245,9 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - return self.type_map + if paddle.in_dynamic_mode(): + return self.type_map + return self.buffer_type_map def get_dim_out(self) -> int: """Returns the output dimension of this descriptor.""" diff --git a/deepmd/pd/model/descriptor/repflows.py b/deepmd/pd/model/descriptor/repflows.py index 756562e333..59f172225b 100644 --- a/deepmd/pd/model/descriptor/repflows.py +++ b/deepmd/pd/model/descriptor/repflows.py @@ -245,7 +245,9 @@ def __init__( self.ndescrpt = self.nnei * 4 # use full descriptor. assert len(sel) == 1 self.sel = sel + self.register_buffer("buffer_sel", paddle.to_tensor(sel)) self.rcut = e_rcut + self.register_buffer("buffer_rcut", paddle.to_tensor(self.e_rcut)) self.rcut_smth = e_rcut_smth self.sec = self.sel self.split_sel = self.sel @@ -353,7 +355,9 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.e_rcut + if paddle.in_dynamic_mode(): + return self.e_rcut + return self.buffer_rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" @@ -365,7 +369,9 @@ def get_nsel(self) -> int: def get_sel(self) -> list[int]: """Returns the number of selected atoms for each type.""" - return self.sel + if paddle.in_dynamic_mode(): + return self.sel + return self.buffer_sel def get_ntypes(self) -> int: """Returns the number of element types.""" diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index 9dede6a897..d1ae43723c 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -251,6 +251,10 @@ def __init__( self.rcond = rcond self.seed = seed self.type_map = type_map + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in self.type_map if c != " "]), + ) self.use_aparam_as_mask = use_aparam_as_mask # order matters, should be place after the assignment of ntypes self.reinit_exclude(exclude_types) @@ -447,7 +451,9 @@ def get_sel_type(self) -> list[int]: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - return self.type_map + if paddle.in_dynamic_mode(): + return self.type_map + return self.buffer_type_map def set_case_embd(self, case_idx: int): """ From c71f369b37b8c5ad5d1aaa290740c385392bd2da Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Fri, 19 Sep 2025 13:51:30 +0800 Subject: [PATCH 02/26] fix bugs in deeppotpd.cc --- source/api_cc/src/DeepPotPD.cc | 68 ++++++++++++++++++---------------- 1 file changed, 36 insertions(+), 32 deletions(-) diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index d81a63b131..54fbc2f87a 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -164,15 +164,23 @@ inline void enableTimestamp(bool enable = true) { } } // namespace logg -std::vector createNlistTensorPD( - const std::vector>& data) { - std::vector ret; +void fillNlistTensor(const std::vector>& data, + std::unique_ptr flat_tensor) { + size_t total_size = 0; for (const auto& row : data) { - ret.insert(ret.end(), row.begin(), row.end()); + total_size += row.size(); + } + std::vector flat_data; + flat_data.reserve(total_size); + for (const auto& row : data) { + flat_data.insert(flat_data.end(), row.begin(), row.end()); } - return ret; -} + int nloc = data.size(); + int nnei = nloc > 0 ? total_size / nloc : 0; + flat_tensor->Reshape({1, nloc, nnei}); + flat_tensor->CopyFromCpu(flag_data.data()); +} DeepPotPD::DeepPotPD() : inited(false) {} DeepPotPD::DeepPotPD(const std::string& model, const int& gpu_rank, @@ -375,16 +383,15 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, auto coord_wrapped_Tensor = predictor_fl->GetInputHandle("coord"); coord_wrapped_Tensor->Reshape({1, nall_real, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); - + std::vector atype_64(datype.begin(), datype.end()); auto atype_Tensor = predictor_fl->GetInputHandle("atype"); atype_Tensor->Reshape({1, nall_real}); - atype_Tensor->CopyFromCpu(datype.data()); - + atype_Tensor->CopyFromCpu(atype_64.data()); if (ago == 0) { - nlist_data.copy_from_nlist(lmp_list); + nlist_data.copy_from_nlist(lmp_list, nall - nghost); nlist_data.shuffle_exclude_empty(fwd_map); nlist_data.padding(); - if (do_message_passing == 1 && nghost > 0) { + if (do_message_passing) { auto sendproc_tensor = predictor_fl->GetInputHandle("send_proc"); auto recvproc_tensor = predictor_fl->GetInputHandle("recv_proc"); auto recvnum_tensor = predictor_fl->GetInputHandle("recv_num"); @@ -412,6 +419,7 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } else { sendnum_tensor->CopyFromCpu(lmp_list.sendnum); } + communicator_tensor->Reshape({1}); if (lmp_list.world) { communicator_tensor->CopyFromCpu(static_cast(lmp_list.world)); @@ -446,23 +454,21 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, this->mapping_tensor->CopyFromCpu(mapping.data()); } } - std::vector firstneigh = createNlistTensorPD(nlist_data.jlist); this->firstneigh_tensor = predictor_fl->GetInputHandle("nlist"); - this->firstneigh_tensor->Reshape( - {1, nloc, (int)firstneigh.size() / (int)nloc}); - this->firstneigh_tensor->CopyFromCpu(firstneigh.data()); + fillNlistTensor(nlist_data.jlist, this->firstneigh_tensor); bool do_atom_virial_tensor = atomic; + std::unique_ptr fparam_tensor; if (!fparam.empty()) { - std::unique_ptr fparam_tensor; fparam_tensor = predictor_fl->GetInputHandle("fparam"); - fparam_tensor->Reshape({1, static_cast(fparam.size())}); + fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu(fparam.data()); } + std::unique_ptr aparam_tensor; if (!aparam_.empty()) { - std::unique_ptr aparam_tensor; aparam_tensor = predictor_fl->GetInputHandle("aparam"); aparam_tensor->Reshape( - {1, lmp_list.inum, static_cast(aparam_.size()) / lmp_list.inum}); + {1, lmp_list.inum, + static_cast(aparam_.size()) / lmp_list.inum}); aparam_tensor->CopyFromCpu((aparam_.data())); } @@ -510,7 +516,7 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } } template void DeepPotPD::compute>( - std::vector& dener, + std::vector& ener, std::vector& force, std::vector& virial, std::vector& atom_energy, @@ -522,11 +528,10 @@ template void DeepPotPD::compute>( const InputNlist& lmp_list, const int& ago, const std::vector& fparam, - const std::vector& aparam_, + const std::vector& aparam, const bool atomic); - template void DeepPotPD::compute>( - std::vector& dener, + std::vector& ener, std::vector& force, std::vector& virial, std::vector& atom_energy, @@ -538,9 +543,8 @@ template void DeepPotPD::compute>( const InputNlist& lmp_list, const int& ago, const std::vector& fparam, - const std::vector& aparam_, + const std::vector& aparam, const bool atomic); - // ENERGYVTYPE: std::vector or ENERGYTYPE template void DeepPotPD::compute(ENERGYVTYPE& ener, @@ -575,15 +579,15 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } std::unique_ptr fparam_tensor; if (!fparam.empty()) { - fparam_tensor = predictor->GetInputHandle("box"); - fparam_tensor->Reshape({1, static_cast(fparam.size())}); + fparam_tensor = predictor->GetInputHandle("fparam"); + fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu((fparam.data())); } std::unique_ptr aparam_tensor; if (!aparam.empty()) { - aparam_tensor = predictor->GetInputHandle("box"); + aparam_tensor = predictor->GetInputHandle("aparam"); aparam_tensor->Reshape( - {1, natoms, static_cast(aparam.size()) / natoms}); + {1, natoms, static_cast(aparam.size()) / natoms}); aparam_tensor->CopyFromCpu((aparam.data())); } @@ -628,11 +632,11 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, template void DeepPotPD::compute>( std::vector& ener, - std::vector& dforce, + std::vector& force, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, - const std::vector& dcoord, + const std::vector& coord, const std::vector& atype, const std::vector& box, const std::vector& fparam, @@ -645,7 +649,7 @@ template void DeepPotPD::compute>( std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, - const std::vector& dcoord, + const std::vector& coord, const std::vector& atype, const std::vector& box, const std::vector& fparam, From ec3420c0a26338e19198f5962d70fe1456f21e01 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Fri, 19 Sep 2025 14:25:03 +0800 Subject: [PATCH 03/26] fix --- source/api_cc/src/DeepPotPD.cc | 13 ++++++------- 1 file changed, 6 insertions(+), 7 deletions(-) diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index 54fbc2f87a..89d5e034f4 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -165,7 +165,7 @@ inline void enableTimestamp(bool enable = true) { } // namespace logg void fillNlistTensor(const std::vector>& data, - std::unique_ptr flat_tensor) { + std::unique_ptr& flat_tensor) { size_t total_size = 0; for (const auto& row : data) { total_size += row.size(); @@ -179,7 +179,7 @@ void fillNlistTensor(const std::vector>& data, int nloc = data.size(); int nnei = nloc > 0 ? total_size / nloc : 0; flat_tensor->Reshape({1, nloc, nnei}); - flat_tensor->CopyFromCpu(flag_data.data()); + flat_tensor->CopyFromCpu(flat_data.data()); } DeepPotPD::DeepPotPD() : inited(false) {} DeepPotPD::DeepPotPD(const std::string& model, @@ -460,15 +460,14 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, std::unique_ptr fparam_tensor; if (!fparam.empty()) { fparam_tensor = predictor_fl->GetInputHandle("fparam"); - fparam_tensor->Reshape({1, static_cast(fparam.size())}); + fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu(fparam.data()); } std::unique_ptr aparam_tensor; if (!aparam_.empty()) { aparam_tensor = predictor_fl->GetInputHandle("aparam"); aparam_tensor->Reshape( - {1, lmp_list.inum, - static_cast(aparam_.size()) / lmp_list.inum}); + {1, lmp_list.inum, static_cast(aparam_.size()) / lmp_list.inum}); aparam_tensor->CopyFromCpu((aparam_.data())); } @@ -580,14 +579,14 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, std::unique_ptr fparam_tensor; if (!fparam.empty()) { fparam_tensor = predictor->GetInputHandle("fparam"); - fparam_tensor->Reshape({1, static_cast(fparam.size())}); + fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu((fparam.data())); } std::unique_ptr aparam_tensor; if (!aparam.empty()) { aparam_tensor = predictor->GetInputHandle("aparam"); aparam_tensor->Reshape( - {1, natoms, static_cast(aparam.size()) / natoms}); + {1, natoms, static_cast(aparam.size()) / natoms}); aparam_tensor->CopyFromCpu((aparam.data())); } From 04e89a1c2a33978778daee5e7623ea82c7e05093 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 15:25:33 +0800 Subject: [PATCH 04/26] support deeppot for json: --- deepmd/pd/entrypoints/main.py | 7 +- deepmd/pd/infer/deep_eval.py | 448 +++++++++++++++++------ deepmd/pd/model/descriptor/dpa2.py | 8 +- deepmd/pd/model/descriptor/repformers.py | 10 +- deepmd/pd/model/descriptor/se_a.py | 10 +- deepmd/pd/model/descriptor/se_atten.py | 10 +- deepmd/pd/model/descriptor/se_t_tebd.py | 10 +- source/api_cc/src/DeepPotPD.cc | 1 - source/tests/pd/model/test_deeppot.py | 138 +++++++ 9 files changed, 511 insertions(+), 131 deletions(-) create mode 100644 source/tests/pd/model/test_deeppot.py diff --git a/deepmd/pd/entrypoints/main.py b/deepmd/pd/entrypoints/main.py index 3076f9a54c..ff5fb7d34e 100644 --- a/deepmd/pd/entrypoints/main.py +++ b/deepmd/pd/entrypoints/main.py @@ -342,6 +342,7 @@ def freeze( model: str, output: str = "frozen_model.json", head: Optional[str] = None, + do_atomic_virial: bool = False, ) -> None: paddle.set_flags( { @@ -374,7 +375,7 @@ def freeze( None, # fparam None, # aparam # InputSpec([], dtype="bool", name="do_atomic_virial"), # do_atomic_virial - False, # do_atomic_virial + do_atomic_virial, # do_atomic_virial ], full_graph=True, ) @@ -390,13 +391,13 @@ def freeze( model.forward_lower, input_spec=[ InputSpec([-1, -1, 3], dtype="float64", name="coord"), # extended_coord - InputSpec([-1, -1], dtype="int32", name="atype"), # extended_atype + InputSpec([-1, -1], dtype="int64", name="atype"), # extended_atype InputSpec([-1, -1, -1], dtype="int32", name="nlist"), # nlist InputSpec([-1, -1], dtype="int64", name="mapping"), # mapping None, # fparam None, # aparam # InputSpec([], dtype="bool", name="do_atomic_virial"), # do_atomic_virial - False, # do_atomic_virial + do_atomic_virial, # do_atomic_virial ( InputSpec([-1], "int64", name="send_list"), InputSpec([-1], "int32", name="send_proc"), diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 2752d4e81f..a0ee05d6db 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -1,4 +1,5 @@ # SPDX-License-Identifier: LGPL-3.0-or-later +import logging from typing import ( TYPE_CHECKING, Any, @@ -16,16 +17,35 @@ OutputVariableCategory, OutputVariableDef, ) +from deepmd.infer.deep_dipole import ( + DeepDipole, +) +from deepmd.infer.deep_dos import ( + DeepDOS, +) from deepmd.infer.deep_eval import DeepEval as DeepEvalWrapper from deepmd.infer.deep_eval import ( DeepEvalBackend, ) +from deepmd.infer.deep_polar import ( + DeepGlobalPolar, + DeepPolar, +) from deepmd.infer.deep_pot import ( DeepPot, ) +from deepmd.infer.deep_property import ( + DeepProperty, +) +from deepmd.infer.deep_wfc import ( + DeepWFC, +) from deepmd.pd.model.model import ( get_model, ) +from deepmd.pd.model.network.network import ( + TypeEmbedNetConsistent, +) from deepmd.pd.train.wrapper import ( ModelWrapper, ) @@ -35,7 +55,6 @@ from deepmd.pd.utils.env import ( DEVICE, GLOBAL_PD_FLOAT_PRECISION, - JIT, RESERVED_PRECISION_DICT, enable_prim, ) @@ -43,6 +62,12 @@ to_numpy_array, to_paddle_tensor, ) +from deepmd.utils.econf_embd import ( + sort_element_type, +) +from deepmd.utils.model_branch_dict import ( + get_model_dict, +) if TYPE_CHECKING: import ase.neighborlist @@ -51,6 +76,8 @@ BaseModel, ) +log = logging.getLogger(__name__) + class DeepEval(DeepEvalBackend): """Paddle backend implementation of DeepEval. @@ -81,8 +108,9 @@ def __init__( auto_batch_size: Union[bool, int, AutoBatchSize] = True, neighbor_list: Optional["ase.neighborlist.NewPrimitiveNeighborList"] = None, head: Optional[Union[str, int]] = None, + no_jit: bool = False, **kwargs: Any, - ): + ) -> None: enable_prim(True) self.output_def = output_def self.model_path = model_file @@ -117,36 +145,40 @@ def __init__( self.dp.set_state_dict(state_dict) self.rcut = self.dp.model["Default"].get_rcut() self.type_map = self.dp.model["Default"].get_type_map() - else: + self.dp.eval() + self.static_model = False + elif str(self.model_path).endswith(".json"): self.dp = paddle.jit.load(self.model_path.split(".json")[0]) self.rcut = self.dp.get_rcut().item() self.type_map = [chr(i) for i in self.dp.get_type_map().numpy()] - if JIT: - from paddle import inference as paddle_inference - - pdmodel_path = self.model_path - pdiparams_path = self.model_path.replace(".json", ".pdiparams") - config = paddle_inference.Config(pdmodel_path, pdiparams_path) - config.enable_custom_passes( - ["add_shadow_output_after_dead_parameter_pass"], True - ) - config.enable_use_gpu(4096, 0) - self.predictor = paddle_inference.create_predictor(config) - self.coord_handle = self.predictor.get_input_handle("coord") - self.atype_handle = self.predictor.get_input_handle("atype") - self.box_handle = self.predictor.get_input_handle("box") + from paddle import inference as paddle_inference - self.atom_energy_handle = self.predictor.get_output_handle( - "fetch_name_0" - ) - # self.atom_virial_handle = self.predictor.get_output_handle("fetch_name_1") - self.energy_handle = self.predictor.get_output_handle("fetch_name_2") - self.force_handle = self.predictor.get_output_handle("fetch_name_3") - self.mask_handle = self.predictor.get_output_handle("fetch_name_4") - self.virial_handle = self.predictor.get_output_handle("fetch_name_5") + json_path = self.model_path + pdiparams_path = self.model_path.replace(".json", ".pdiparams") + config = paddle_inference.Config(json_path, pdiparams_path) + config.enable_custom_passes( + ["add_shadow_output_after_dead_parameter_pass"], True + ) + config.enable_use_gpu(4096, 0) + + self.predictor = paddle_inference.create_predictor(config) + self.coord_handle = self.predictor.get_input_handle("coord") + self.atype_handle = self.predictor.get_input_handle("atype") + self.box_handle = self.predictor.get_input_handle("box") + + self.atom_energy_handle = self.predictor.get_output_handle("fetch_name_0") + self.atom_virial_handle = self.predictor.get_output_handle("fetch_name_1") + self.energy_handle = self.predictor.get_output_handle("fetch_name_2") + self.force_handle = self.predictor.get_output_handle("fetch_name_3") + self.mask_handle = self.predictor.get_output_handle("fetch_name_4") + self.virial_handle = self.predictor.get_output_handle("fetch_name_5") + self.static_model = True + else: + raise NotImplementedError( + f"Only support .pd or .json format, but got {model_file}" + ) - self.dp.eval() if isinstance(auto_batch_size, bool): if auto_batch_size: self.auto_batch_size = AutoBatchSize() @@ -165,6 +197,7 @@ def __init__( ) if callable(self._has_spin): self._has_spin = self._has_spin() + self._has_hessian = False def get_rcut(self) -> float: """Get the cutoff radius of this model.""" @@ -180,21 +213,50 @@ def get_type_map(self) -> list[str]: def get_dim_fparam(self) -> int: """Get the number (dimension) of frame parameters of this DP.""" - return self.dp.model["Default"].get_dim_fparam() + return 0 def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this DP.""" - return self.dp.model["Default"].get_dim_aparam() + return 0 + + def has_default_fparam(self) -> bool: + """Check if the model has default frame parameters.""" + try: + return self.dp.model["Default"].has_default_fparam() + except AttributeError: + # for compatibility with old models + return False def get_intensive(self) -> bool: return self.dp.model["Default"].get_intensive() + def get_var_name(self) -> str: + """Get the name of the property.""" + if hasattr(self.dp.model["Default"], "get_var_name") and callable( + getattr(self.dp.model["Default"], "get_var_name") + ): + return self.dp.model["Default"].get_var_name() + else: + raise NotImplementedError + @property def model_type(self) -> type["DeepEvalWrapper"]: """The the evaluator of the model type.""" model_output_type = self.dp.model["Default"].model_output_type() if "energy" in model_output_type: return DeepPot + elif "dos" in model_output_type: + return DeepDOS + elif "dipole" in model_output_type: + return DeepDipole + elif "polar" in model_output_type: + return DeepPolar + elif "global_polar" in model_output_type: + return DeepGlobalPolar + elif "wfc" in model_output_type: + return DeepWFC + elif self.get_var_name() in model_output_type: + return DeepProperty else: raise RuntimeError("Unknown model type") @@ -215,18 +277,33 @@ def get_task_dim(self) -> int: """Get the output dimension.""" return self.dp.model["Default"].get_task_dim() - def get_has_efield(self): + def get_has_efield(self) -> bool: """Check if the model has efield.""" return False - def get_ntypes_spin(self): + def get_ntypes_spin(self) -> int: """Get the number of spin atom types of this model. Only used in old implement.""" return 0 - def get_has_spin(self): + def get_has_spin(self) -> bool: """Check if the model has spin atom types.""" return self._has_spin + def get_has_hessian(self) -> bool: + """Check if the model has hessian.""" + return self._has_hessian + + def get_model_branch(self) -> tuple[dict[str, str], dict[str, dict[str, Any]]]: + """Get the model branch information.""" + if "model_dict" in self.model_def_script: + model_alias_dict, model_branch_dict = get_model_dict( + self.model_def_script["model_dict"] + ) + return model_alias_dict, model_branch_dict + else: + # single-task model + return {"Default": "Default"}, {"Default": {"alias": [], "info": {}}} + def eval( self, coords: np.ndarray, @@ -332,6 +409,7 @@ def _get_request_defs(self, atomic: bool) -> list[OutputVariableDef]: OutputVariableCategory.REDU, OutputVariableCategory.DERV_R, OutputVariableCategory.DERV_C_REDU, + OutputVariableCategory.DERV_R_DERV_R, ) ] @@ -354,7 +432,7 @@ def _eval_func(self, inner_func: Callable, numb_test: int, natoms: int) -> Calla """ if self.auto_batch_size is not None: - def eval_func(*args, **kwargs): + def eval_func(*args: Any, **kwargs: Any) -> Any: return self.auto_batch_size.execute_all( inner_func, numb_test, natoms, *args, **kwargs ) @@ -389,7 +467,8 @@ def _eval_model( aparam: Optional[np.ndarray], request_defs: list[OutputVariableDef], ): - model = self.dp.to(DEVICE) + if not self.static_model: + model = self.dp.to(DEVICE) prec = NP_PRECISION_DICT[RESERVED_PRECISION_DICT[GLOBAL_PD_FLOAT_PRECISION]] nframes = coords.shape[0] @@ -399,7 +478,25 @@ def _eval_model( else: natoms = len(atom_types[0]) - if not JIT: + if self.static_model: + self.coord_handle.copy_from_cpu( + coords.reshape([nframes, natoms, 3]).astype(prec) + ) + self.atype_handle.copy_from_cpu( + atom_types.astype( + NP_PRECISION_DICT[RESERVED_PRECISION_DICT[paddle.int64]] + ) + ) + if cells is not None: + self.box_handle.copy_from_cpu(cells.reshape([nframes, 3, 3])) + + if fparam is not None: + raise NotImplementedError("fparam_input is not supported yet") + + if aparam is not None: + raise NotImplementedError("aparam_input is not supported yet") + + else: coord_input = paddle.to_tensor( coords.reshape([nframes, natoms, 3]).astype(prec), dtype=GLOBAL_PD_FLOAT_PRECISION, @@ -412,107 +509,67 @@ def _eval_model( dtype=paddle.int64, place=DEVICE, ) - else: - self.coord_handle.copy_from_cpu( - coords.reshape([nframes, natoms, 3]).astype(prec) - ) - self.atype_handle.copy_from_cpu( - atom_types.astype( - NP_PRECISION_DICT[RESERVED_PRECISION_DICT[paddle.int64]] - ) - ) - if cells is not None: - if not JIT: + if cells is not None: box_input = paddle.to_tensor( cells.reshape([nframes, 3, 3]), dtype=GLOBAL_PD_FLOAT_PRECISION, place=DEVICE, ) else: - self.box_handle.copy_from_cpu(cells.reshape([nframes, 3, 3])) - else: - box_t = None - box_input = None - if fparam is not None: - fparam_input = to_paddle_tensor( - fparam.reshape([nframes, self.get_dim_fparam()]) - ) - else: - fparam_input = None - if aparam is not None: - aparam_input = to_paddle_tensor( - aparam.reshape([nframes, natoms, self.get_dim_aparam()]) - ) - else: - aparam_input = None + box_input = None + if fparam is not None: + fparam_input = to_paddle_tensor( + fparam.reshape([nframes, self.get_dim_fparam()]) + ) + else: + fparam_input = None + if aparam is not None: + aparam_input = to_paddle_tensor( + aparam.reshape([nframes, natoms, self.get_dim_aparam()]) + ) + else: + aparam_input = None + do_atomic_virial = any( x.category == OutputVariableCategory.DERV_C for x in request_defs ) - if not JIT: - batch_output = model( - coord_input, - type_input, - box_input, - # fparam=fparam_input, - # aparam=aparam_input, - # do_atomic_virial=do_atomic_virial, - ) - else: + if self.static_model: self.predictor.run() batch_output = { "atom_energy": self.atom_energy_handle.copy_to_cpu(), - # "atom_virial": self.atom_virial_handle.copy_to_cpu(), "energy": self.energy_handle.copy_to_cpu(), "force": self.force_handle.copy_to_cpu(), "mask": self.mask_handle.copy_to_cpu(), "virial": self.virial_handle.copy_to_cpu(), } - if isinstance(batch_output, tuple): - batch_output = batch_output[0] - # for k, v in batch_output.items(): - # print(k, v.shape) - # raise - if not isinstance(batch_output, dict): - """ - atom_energy [1, 24, 1] - energy [1, 1] - force [1, 24, 3] - virial [1, 9] - atom_virial [1, 1, 9] - mask [1, 24] - """ - batch_output = { - "atom_energy": batch_output[0], - # "atom_virial": batch_output[1], - "energy": batch_output[2], - "force": batch_output[3], - "mask": batch_output[4], - "virial": batch_output[5], - } + if do_atomic_virial: + batch_output["atom_virial"] = self.atom_virial_handle.copy_to_cpu() + else: + batch_output = model( + coord_input, + type_input, + box=box_input, + do_atomic_virial=do_atomic_virial, + fparam=fparam_input, + aparam=aparam_input, + ) + if isinstance(batch_output, tuple): + batch_output = batch_output[0] results = [] for odef in request_defs: pd_name = self._OUTDEF_DP2BACKEND[odef.name] - if JIT: - if pd_name in batch_output: - shape = self._get_output_shape(odef, nframes, natoms) - out = batch_output[pd_name].reshape(shape) - results.append(out) - else: - shape = self._get_output_shape(odef, nframes, natoms) - results.append( - np.full(np.abs(shape), np.nan, dtype=prec) - ) # this is kinda hacky + if pd_name in batch_output: + shape = self._get_output_shape(odef, nframes, natoms) + out = batch_output[pd_name].reshape(shape) + if not self.static_model: + out = out.numpy() + results.append(out) else: - if pd_name in batch_output: - shape = self._get_output_shape(odef, nframes, natoms) - out = batch_output[pd_name].reshape(shape).numpy() - results.append(out) - else: - shape = self._get_output_shape(odef, nframes, natoms) - results.append( - np.full(np.abs(shape), np.nan, dtype=prec) - ) # this is kinda hacky + shape = self._get_output_shape(odef, nframes, natoms) + results.append( + np.full(np.abs(shape), np.nan, dtype=prec) + ) # this is kinda hacky return tuple(results) def _eval_model_spin( @@ -524,10 +581,86 @@ def _eval_model_spin( fparam: Optional[np.ndarray], aparam: Optional[np.ndarray], request_defs: list[OutputVariableDef], - ): - raise NotImplementedError("_eval_model_spin is not supported yet.") + ) -> tuple[np.ndarray, ...]: + model = self.dp.to(DEVICE) - def _get_output_shape(self, odef, nframes, natoms): + nframes = coords.shape[0] + if len(atom_types.shape) == 1: + natoms = len(atom_types) + atom_types = np.tile(atom_types, nframes).reshape([nframes, -1]) + else: + natoms = len(atom_types[0]) + + coord_input = paddle.to_tensor( + coords.reshape([nframes, natoms, 3]), + dtype=GLOBAL_PD_FLOAT_PRECISION, + place=DEVICE, + ) + type_input = paddle.to_tensor(atom_types, dtype=paddle.int64, place=DEVICE) + spin_input = paddle.to_tensor( + spins.reshape([nframes, natoms, 3]), + dtype=GLOBAL_PD_FLOAT_PRECISION, + place=DEVICE, + ) + if cells is not None: + box_input = paddle.to_tensor( + cells.reshape([nframes, 3, 3]), + dtype=GLOBAL_PD_FLOAT_PRECISION, + place=DEVICE, + ) + else: + box_input = None + if fparam is not None: + fparam_input = to_paddle_tensor( + fparam.reshape([nframes, self.get_dim_fparam()]) + ) + else: + fparam_input = None + if aparam is not None: + aparam_input = to_paddle_tensor( + aparam.reshape([nframes, natoms, self.get_dim_aparam()]) + ) + else: + aparam_input = None + + do_atomic_virial = any( + x.category == OutputVariableCategory.DERV_C_REDU for x in request_defs + ) + batch_output = model( + coord_input, + type_input, + spin=spin_input, + box=box_input, + do_atomic_virial=do_atomic_virial, + fparam=fparam_input, + aparam=aparam_input, + ) + if isinstance(batch_output, tuple): + batch_output = batch_output[0] + + results = [] + for odef in request_defs: + pd_name = self._OUTDEF_DP2BACKEND[odef.name] + if pd_name in batch_output: + shape = self._get_output_shape(odef, nframes, natoms) + out = batch_output[pd_name].reshape(shape).detach().cpu().numpy() + results.append(out) + else: + shape = self._get_output_shape(odef, nframes, natoms) + results.append( + np.full( + np.abs(shape), + np.nan, + dtype=NP_PRECISION_DICT[ + RESERVED_PRECISION_DICT[GLOBAL_PD_FLOAT_PRECISION] + ], + ) + ) # this is kinda hacky + return tuple(results) + + def _get_output_shape( + self, odef: OutputVariableDef, nframes: int, natoms: int + ) -> list[int]: if odef.category == OutputVariableCategory.DERV_C_REDU: # virial return [nframes, *odef.shape[:-1], 9] @@ -545,6 +678,9 @@ def _get_output_shape(self, odef, nframes, natoms): # Something wrong here? # return [nframes, *shape, natoms, 1] return [nframes, natoms, *odef.shape, 1] + elif odef.category == OutputVariableCategory.DERV_R_DERV_R: + return [nframes, 3 * natoms, 3 * natoms] + # return [nframes, *odef.shape, 3 * natoms, 3 * natoms] else: raise RuntimeError("unknown category") @@ -569,7 +705,14 @@ def eval_typeebd(self) -> np.ndarray: deepmd.pd.model.network.network.TypeEmbedNetConsistent : The type embedding network. """ - raise NotImplementedError("eval_typeebd is not supported yet.") + out = [] + for mm in self.dp.model["Default"].sublayers(): + if mm.__class__.__name__ == TypeEmbedNetConsistent.__name__: + out.append(mm(DEVICE)) + if not out: + raise KeyError("The model has no type embedding networks.") + typeebd = paddle.concat(out, axis=1) + return to_numpy_array(typeebd) def get_model_def_script(self) -> str: """Get model definition script.""" @@ -599,6 +742,22 @@ def get_model_size(self) -> dict: "total": sum_param_des + sum_param_fit, } + def get_observed_types(self) -> dict: + """Get observed types (elements) of the model during data statistics. + + Returns + ------- + dict + A dictionary containing the information of observed type in the model: + - 'type_num': the total number of observed types in this model. + - 'observed_type': a list of the observed types in this model. + """ + observed_type_list = self.dp.model["Default"].get_observed_type_list() + return { + "type_num": len(observed_type_list), + "observed_type": sort_element_type(observed_type_list), + } + def get_model(self) -> "BaseModel": """Get the Paddle model. @@ -665,3 +824,58 @@ def eval_descriptor( descriptor = model.eval_descriptor() model.set_eval_descriptor_hook(False) return to_numpy_array(descriptor) + + def eval_fitting_last_layer( + self, + coords: np.ndarray, + cells: Optional[np.ndarray], + atom_types: np.ndarray, + fparam: Optional[np.ndarray] = None, + aparam: Optional[np.ndarray] = None, + **kwargs: Any, + ) -> np.ndarray: + """Evaluate fitting before last layer by using this DP. + + Parameters + ---------- + coords + The coordinates of atoms. + The array should be of size nframes x natoms x 3 + cells + The cell of the region. + If None then non-PBC is assumed, otherwise using PBC. + The array should be of size nframes x 9 + atom_types + The atom types + The list should contain natoms ints + fparam + The frame parameter. + The array can be of size : + - nframes x dim_fparam. + - dim_fparam. Then all frames are assumed to be provided with the same fparam. + aparam + The atomic parameter + The array can be of size : + - nframes x natoms x dim_aparam. + - natoms x dim_aparam. Then all frames are assumed to be provided with the same aparam. + - dim_aparam. Then all frames and atoms are provided with the same aparam. + + Returns + ------- + fitting + Fitting output before last layer. + """ + model = self.dp.model["Default"] + model.set_eval_fitting_last_layer_hook(True) + self.eval( + coords, + cells, + atom_types, + atomic=False, + fparam=fparam, + aparam=aparam, + **kwargs, + ) + fitting_net = model.eval_fitting_last_layer() + model.set_eval_fitting_last_layer_hook(False) + return to_numpy_array(fitting_net) diff --git a/deepmd/pd/model/descriptor/dpa2.py b/deepmd/pd/model/descriptor/dpa2.py index ab3b6f5736..8cd1e0eefa 100644 --- a/deepmd/pd/model/descriptor/dpa2.py +++ b/deepmd/pd/model/descriptor/dpa2.py @@ -326,11 +326,15 @@ def init_subclass_params(sub_data, sub_class): def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.repinit.get_rcut() def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - return self.rcut_smth + if paddle.in_dynamic_mode(): + return self.rcut_smth + return self.repinit.get_rcut_smth() def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" diff --git a/deepmd/pd/model/descriptor/repformers.py b/deepmd/pd/model/descriptor/repformers.py index 4151833f35..f3ca5e5761 100644 --- a/deepmd/pd/model/descriptor/repformers.py +++ b/deepmd/pd/model/descriptor/repformers.py @@ -210,7 +210,9 @@ def __init__( """ super().__init__() self.rcut = float(rcut) + self.register_buffer("buffer_rcut", paddle.to_tensor(self.rcut)) self.rcut_smth = float(rcut_smth) + self.register_buffer("buffer_rcut_smth", paddle.to_tensor(self.rcut_smth)) self.ntypes = ntypes self.nlayers = nlayers sel = [sel] if isinstance(sel, int) else sel @@ -317,11 +319,15 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.buffer_rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - return self.rcut_smth + if paddle.in_dynamic_mode(): + return self.rcut_smth + return self.buffer_rcut_smth def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index 92c010fcf0..401482d1dc 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -438,7 +438,9 @@ def __init__( """ super().__init__() self.rcut = float(rcut) + self.register_buffer("buffer_rcut", paddle.to_tensor(self.rcut)) self.rcut_smth = float(rcut_smth) + self.register_buffer("buffer_rcut_smth", paddle.to_tensor(self.rcut_smth)) self.neuron = neuron self.filter_neuron = self.neuron self.axis_neuron = axis_neuron @@ -507,11 +509,15 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.buffer_rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - return self.rcut_smth + if paddle.in_dynamic_mode(): + return self.rcut_smth + return self.buffer_rcut_smth def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" diff --git a/deepmd/pd/model/descriptor/se_atten.py b/deepmd/pd/model/descriptor/se_atten.py index 39c3e6ace4..3d53906792 100644 --- a/deepmd/pd/model/descriptor/se_atten.py +++ b/deepmd/pd/model/descriptor/se_atten.py @@ -153,7 +153,9 @@ def __init__( super().__init__() del type self.rcut = float(rcut) + self.register_buffer("buffer_rcut", paddle.to_tensor(self.rcut)) self.rcut_smth = float(rcut_smth) + self.register_buffer("buffer_rcut_smth", paddle.to_tensor(self.rcut_smth)) self.neuron = neuron self.filter_neuron = self.neuron self.axis_neuron = axis_neuron @@ -272,11 +274,15 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.buffer_rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - return self.rcut_smth + if paddle.in_dynamic_mode(): + return self.rcut_smth + return self.buffer_rcut_smth def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index 16e4de5d12..6f44be1f16 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -535,7 +535,9 @@ def __init__( ) -> None: super().__init__() self.rcut = float(rcut) + self.register_buffer("buffer_rcut", paddle.to_tensor(self.rcut)) self.rcut_smth = float(rcut_smth) + self.register_buffer("buffer_rcut_smth", paddle.to_tensor(self.rcut_smth)) self.neuron = neuron self.filter_neuron = self.neuron self.tebd_dim = tebd_dim @@ -609,11 +611,15 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - return self.rcut + if paddle.in_dynamic_mode(): + return self.rcut + return self.buffer_rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - return self.rcut_smth + if paddle.in_dynamic_mode(): + return self.rcut_smth + return self.buffer_rcut_smth def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index 89d5e034f4..62742a6d02 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -419,7 +419,6 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } else { sendnum_tensor->CopyFromCpu(lmp_list.sendnum); } - communicator_tensor->Reshape({1}); if (lmp_list.world) { communicator_tensor->CopyFromCpu(static_cast(lmp_list.world)); diff --git a/source/tests/pd/model/test_deeppot.py b/source/tests/pd/model/test_deeppot.py new file mode 100644 index 0000000000..80019f3592 --- /dev/null +++ b/source/tests/pd/model/test_deeppot.py @@ -0,0 +1,138 @@ +# SPDX-License-Identifier: LGPL-3.0-or-later +import json +import os +import unittest +from copy import ( + deepcopy, +) +from pathlib import ( + Path, +) + +import numpy as np +import paddle + +from deepmd.infer.deep_pot import DeepPot as DeepPotUni +from deepmd.pd.entrypoints.main import ( + freeze, + get_trainer, +) +from deepmd.pd.infer.deep_eval import ( + DeepPot, +) + + +class TestDeepPot(unittest.TestCase): + def setUp(self) -> None: + input_json = str(Path(__file__).parent / "water/se_atten.json") + with open(input_json) as f: + self.config = json.load(f) + self.config["training"]["numb_steps"] = 1 + self.config["training"]["save_freq"] = 1 + self.config["training"]["training_data"]["systems"] = [ + str(Path(__file__).parent / "water/data/single") + ] + self.config["training"]["validation_data"]["systems"] = [ + str(Path(__file__).parent / "water/data/single") + ] + self.input_json = "test_dp_test.json" + with open(self.input_json, "w") as fp: + json.dump(self.config, fp, indent=4) + + trainer = get_trainer(deepcopy(self.config)) + trainer.run() + + with paddle.device("cpu"): + input_dict, label_dict, _ = trainer.get_data(is_train=False) + trainer.wrapper(**input_dict, label=label_dict, cur_lr=1.0) + self.model = "model.pd" + + def tearDown(self) -> None: + for f in os.listdir("."): + if f in ["lcurve.out", self.input_json]: + os.remove(f) + + def test_dp_test(self) -> None: + dp = DeepPot(str(self.model)) + cell = np.array( + [ + 5.122106549439247480e00, + 4.016537340154059388e-01, + 6.951654033828678081e-01, + 4.016537340154059388e-01, + 6.112136112297989143e00, + 8.178091365465004481e-01, + 6.951654033828678081e-01, + 8.178091365465004481e-01, + 6.159552512682983760e00, + ] + ).reshape(1, 3, 3) + coord = np.array( + [ + 2.978060152121375648e00, + 3.588469695887098077e00, + 2.792459820604495491e00, + 3.895592322591093115e00, + 2.712091020667753760e00, + 1.366836847133650501e00, + 9.955616170888935690e-01, + 4.121324820711413039e00, + 1.817239061889086571e00, + 3.553661462345699906e00, + 5.313046969500791583e00, + 6.635182659098815883e00, + 6.088601018589653080e00, + 6.575011420004332585e00, + 6.825240650611076099e00, + ] + ).reshape(1, -1, 3) + atype = np.array([0, 0, 0, 1, 1]).reshape(1, -1) + + ret = dp.eval(coord, cell, atype, atomic=True) + e, f, v, ae, av = ret[0], ret[1], ret[2], ret[3], ret[4] + self.assertEqual(e.shape, (1, 1)) + self.assertEqual(f.shape, (1, 5, 3)) + self.assertEqual(v.shape, (1, 9)) + self.assertEqual(ae.shape, (1, 5, 1)) + self.assertEqual(av.shape, (1, 5, 9)) + + self.assertEqual(dp.get_type_map(), ["O", "H"]) + self.assertEqual(dp.get_ntypes(), 2) + self.assertEqual(dp.get_dim_fparam(), 0) + self.assertEqual(dp.get_dim_aparam(), 0) + self.assertEqual(dp.deep_eval.model_type, DeepPot) + + def test_uni(self) -> None: + dp = DeepPotUni("model.pd") + self.assertIsInstance(dp, DeepPot) + # its methods has been tested in test_dp_test + + def test_eval_typeebd(self) -> None: + dp = DeepPot(str(self.model)) + eval_typeebd = dp.eval_typeebd() + self.assertEqual( + eval_typeebd.shape, (len(self.config["model"]["type_map"]) + 1, 8) + ) + np.testing.assert_allclose(eval_typeebd[-1], np.zeros_like(eval_typeebd[-1])) + + +@unittest.skip(reason="Freezed model(.json) do not support getting attributes") +class TestDeepPotFrozen(TestDeepPot): + def setUp(self) -> None: + super().setUp() + frozen_model = "frozen_model.json" + freeze( + model=self.model, + output=frozen_model, + head=None, + do_atomic_virial=True, + ) + self.model = frozen_model + + # Note: this can not actually disable cuda device to be used + # only can be used to test whether devices are mismatched + @unittest.skipIf(not paddle.cuda.is_available(), "CUDA not available") + @unittest.mock.patch("deepmd.pd.utils.env.DEVICE", paddle.device("cpu")) + @unittest.mock.patch("deepmd.pd.infer.deep_eval.DEVICE", paddle.device("cpu")) + def test_dp_test_cpu(self) -> None: + self.test_dp_test() From 43dd34c31fdde1088d2769df1f4c84dc5669a508 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 16:47:25 +0800 Subject: [PATCH 05/26] update ase document --- doc/third-party/ase.md | 61 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 61 insertions(+) diff --git a/doc/third-party/ase.md b/doc/third-party/ase.md index 6ede63e2f9..9ce7455519 100644 --- a/doc/third-party/ase.md +++ b/doc/third-party/ase.md @@ -2,10 +2,13 @@ :::{note} See [Environment variables](../env.md) for the runtime environment variables. +**Supported backends**: TensorFlow {{ tensorflow_icon }}, PyTorch {{ pytorch_icon }}, Paddle {{ paddle_icon }} ::: Deep potential can be set up as a calculator with ASE to obtain potential energies and forces. +:::{tab-item} TensorFlow {{ tensorflow_icon }} + ```python from ase import Atoms from deepmd.calculator import DP @@ -29,3 +32,61 @@ dyn = BFGS(water) dyn.run(fmax=1e-6) print(water.get_positions()) ``` + +::: + +:::{tab-item} PyTorch {{ pytorch_icon }} + +```python +from ase import Atoms +from deepmd.calculator import DP + +water = Atoms( + "H2O", + positions=[(0.7601, 1.9270, 1), (1.9575, 1, 1), (1.0, 1.0, 1.0)], + cell=[100, 100, 100], + calculator=DP(model="frozen_model.pth"), +) +print(water.get_potential_energy()) +print(water.get_forces()) +``` + +Optimization is also available: + +```python +from ase.optimize import BFGS + +dyn = BFGS(water) +dyn.run(fmax=1e-6) +print(water.get_positions()) +``` + +::: + +:::{tab-item} Paddle {{ paddle_icon }} + +```python +from ase import Atoms +from deepmd.calculator import DP + +water = Atoms( + "H2O", + positions=[(0.7601, 1.9270, 1), (1.9575, 1, 1), (1.0, 1.0, 1.0)], + cell=[100, 100, 100], + calculator=DP(model="frozen_model.json"), +) +print(water.get_potential_energy()) +print(water.get_forces()) +``` + +Optimization is also available: + +```python +from ase.optimize import BFGS + +dyn = BFGS(water) +dyn.run(fmax=1e-6) +print(water.get_positions()) +``` + +::: From c734732b3e7a83b6dcdeeb3d860c9931eaa5afda Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 16:58:42 +0800 Subject: [PATCH 06/26] support get_dim_fparam and get_dim_aparam --- deepmd/pd/infer/deep_eval.py | 8 ++++++-- deepmd/pd/model/task/fitting.py | 14 ++++++++++++-- 2 files changed, 18 insertions(+), 4 deletions(-) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index a0ee05d6db..5a22b38195 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -213,11 +213,15 @@ def get_type_map(self) -> list[str]: def get_dim_fparam(self) -> int: """Get the number (dimension) of frame parameters of this DP.""" - return 0 + if self.static_model: + return self.dp.get_dim_fparam() + return self.dp.model["Default"].get_dim_fparam() def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this DP.""" - return 0 + if self.static_model: + return self.dp.get_dim_aparam() + return self.dp.model["Default"].get_dim_aparam() def has_default_fparam(self) -> bool: """Check if the model has default frame parameters.""" diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index c81cecc885..5b845a1fd7 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -248,7 +248,13 @@ def __init__( self.mixed_types = mixed_types self.resnet_dt = resnet_dt self.numb_fparam = numb_fparam + self.register_buffer( + "buffer_numb_fparam", paddle.to_tensor([numb_fparam], dtype=paddle.int64) + ) self.numb_aparam = numb_aparam + self.register_buffer( + "buffer_numb_aparam", paddle.to_tensor([numb_aparam], dtype=paddle.int64) + ) self.dim_case_embd = dim_case_embd self.default_fparam = default_fparam self.activation_function = activation_function @@ -433,11 +439,15 @@ def deserialize(cls, data: dict) -> "GeneralFitting": def get_dim_fparam(self) -> int: """Get the number (dimension) of frame parameters of this atomic model.""" - return self.numb_fparam + if paddle.in_dynamic_mode(): + return self.numb_fparam + return self.buffer_numb_fparam def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this atomic model.""" - return self.numb_aparam + if paddle.in_dynamic_mode(): + return self.numb_aparam + return self.buffer_numb_aparam # make jit happy exclude_types: list[int] From 72352c8d782bff3c07799f6fb9fc3a2198cb4a47 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 17:08:44 +0800 Subject: [PATCH 07/26] refine code --- deepmd/pd/infer/deep_eval.py | 12 +++++------- deepmd/pd/model/atomic_model/base_atomic_model.py | 4 ++-- deepmd/pd/model/atomic_model/dp_atomic_model.py | 4 ++-- deepmd/pd/model/descriptor/dpa3.py | 4 ++-- deepmd/pd/model/task/fitting.py | 4 ++-- 5 files changed, 13 insertions(+), 15 deletions(-) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 5a22b38195..1f7c9eaabb 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -10,6 +10,7 @@ import numpy as np import paddle +from paddle import inference as paddle_inference from deepmd.dpmodel.common import PRECISION_DICT as NP_PRECISION_DICT from deepmd.dpmodel.output_def import ( @@ -150,13 +151,10 @@ def __init__( elif str(self.model_path).endswith(".json"): self.dp = paddle.jit.load(self.model_path.split(".json")[0]) self.rcut = self.dp.get_rcut().item() - self.type_map = [chr(i) for i in self.dp.get_type_map().numpy()] - - from paddle import inference as paddle_inference - - json_path = self.model_path - pdiparams_path = self.model_path.replace(".json", ".pdiparams") - config = paddle_inference.Config(json_path, pdiparams_path) + self.type_map = self.dp.get_type_map() + config = paddle_inference.Config( + self.model_path, self.model_path.replace(".json", ".pdiparams") + ) config.enable_custom_passes( ["add_shadow_output_after_dead_parameter_pass"], True ) diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index 083cb02eb9..3664571355 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -85,7 +85,7 @@ def __init__( BaseAtomicModel_.__init__(self) self.type_map = type_map self.register_buffer( - "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map if c != " "]) + "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) ) self.reinit_atom_exclude(atom_exclude_types) self.reinit_pair_exclude(pair_exclude_types) @@ -129,7 +129,7 @@ def get_type_map(self) -> list[str]: """Get the type map.""" if paddle.in_dynamic_mode(): return self.type_map - return self.buffer_type_map + return [chr(x) for x in self.buffer_type_map.numpy() if x != ord(" ")] def get_compute_stats_distinguish_types(self) -> bool: """Get whether the fitting net computes stats which are not distinguished between different types of atoms.""" diff --git a/deepmd/pd/model/atomic_model/dp_atomic_model.py b/deepmd/pd/model/atomic_model/dp_atomic_model.py index e00b2a750a..f76ed03077 100644 --- a/deepmd/pd/model/atomic_model/dp_atomic_model.py +++ b/deepmd/pd/model/atomic_model/dp_atomic_model.py @@ -67,8 +67,8 @@ def __init__( self.eval_fitting_last_layer_list = [] # register 'type_map' as buffer - def _string_to_array(s: str) -> list[int]: - return [ord(c) for c in s if c != " "] + def _string_to_array(s: str | list[str]) -> list[int]: + return [ord(c) for c in s] self.register_buffer( "buffer_type_map", diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index 66d6dac4ff..e337397fc2 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -178,7 +178,7 @@ def init_subclass_params(sub_data, sub_class): self.type_map = type_map self.register_buffer( "buffer_type_map", - paddle.to_tensor([ord(c) for c in self.type_map if c != " "]), + paddle.to_tensor([ord(c) for c in self.type_map]), ) self.tebd_dim = self.repflow_args.n_dim self.type_embedding = TypeEmbedNet( @@ -247,7 +247,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return self.buffer_type_map + return [chr(x) for x in self.buffer_type_map.numpy() if x != ord(" ")] def get_dim_out(self) -> int: """Returns the output dimension of this descriptor.""" diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index 5b845a1fd7..f4bc486716 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -265,7 +265,7 @@ def __init__( self.type_map = type_map self.register_buffer( "buffer_type_map", - paddle.to_tensor([ord(c) for c in self.type_map if c != " "]), + paddle.to_tensor([ord(c) for c in self.type_map]), ) self.use_aparam_as_mask = use_aparam_as_mask # order matters, should be place after the assignment of ntypes @@ -470,7 +470,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return self.buffer_type_map + return [chr(x) for x in self.buffer_type_map.numpy() if x != ord(" ")] def set_case_embd(self, case_idx: int): """ From 5e451f04e4668de78334d11015420b9c7fa79d12 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 17:15:10 +0800 Subject: [PATCH 08/26] refine code --- deepmd/pd/model/atomic_model/base_atomic_model.py | 2 +- deepmd/pd/model/descriptor/dpa1.py | 7 ++++++- deepmd/pd/model/descriptor/dpa2.py | 3 +++ deepmd/pd/model/descriptor/dpa3.py | 2 +- deepmd/pd/model/descriptor/se_a.py | 7 ++++++- deepmd/pd/model/descriptor/se_t_tebd.py | 7 ++++++- deepmd/pd/model/task/fitting.py | 2 +- 7 files changed, 24 insertions(+), 6 deletions(-) diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index 3664571355..5b25389fd5 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -129,7 +129,7 @@ def get_type_map(self) -> list[str]: """Get the type map.""" if paddle.in_dynamic_mode(): return self.type_map - return [chr(x) for x in self.buffer_type_map.numpy() if x != ord(" ")] + return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") def get_compute_stats_distinguish_types(self) -> bool: """Get whether the fitting net computes stats which are not distinguished between different types of atoms.""" diff --git a/deepmd/pd/model/descriptor/dpa1.py b/deepmd/pd/model/descriptor/dpa1.py index 7fd3de02e9..e3e720c4b0 100644 --- a/deepmd/pd/model/descriptor/dpa1.py +++ b/deepmd/pd/model/descriptor/dpa1.py @@ -297,6 +297,9 @@ def __init__( self.use_econf_tebd = use_econf_tebd self.use_tebd_bias = use_tebd_bias self.type_map = type_map + self.register_buffer( + "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) + ) self.compress = False self.type_embedding = TypeEmbedNet( ntypes, @@ -338,7 +341,9 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - return self.type_map + if paddle.in_dynamic_mode(): + return self.type_map + return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/descriptor/dpa2.py b/deepmd/pd/model/descriptor/dpa2.py index 8cd1e0eefa..71acdeb06e 100644 --- a/deepmd/pd/model/descriptor/dpa2.py +++ b/deepmd/pd/model/descriptor/dpa2.py @@ -265,6 +265,9 @@ def init_subclass_params(sub_data, sub_class): self.use_econf_tebd = use_econf_tebd self.use_tebd_bias = use_tebd_bias self.type_map = type_map + self.register_buffer( + "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) + ) self.type_embedding = TypeEmbedNet( ntypes, self.repinit_args.tebd_dim, diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index e337397fc2..1cdab10b90 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -247,7 +247,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return [chr(x) for x in self.buffer_type_map.numpy() if x != ord(" ")] + return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") def get_dim_out(self) -> int: """Returns the output dimension of this descriptor.""" diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index 401482d1dc..d5806ca486 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -95,6 +95,9 @@ def __init__( raise NotImplementedError("old implementation of spin is not supported.") super().__init__() self.type_map = type_map + self.register_buffer( + "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) + ) self.compress = False self.prec = PRECISION_DICT[precision] self.sea = DescrptBlockSeA( @@ -136,7 +139,9 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - return self.type_map + if paddle.in_dynamic_mode(): + return self.type_map + return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index 6f44be1f16..3004ae8737 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -165,6 +165,9 @@ def __init__( self.prec = PRECISION_DICT[precision] self.use_econf_tebd = use_econf_tebd self.type_map = type_map + self.register_buffer( + "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) + ) self.smooth = smooth self.type_embedding = TypeEmbedNet( ntypes, @@ -206,7 +209,9 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - return self.type_map + if paddle.in_dynamic_mode(): + return self.type_map + return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index f4bc486716..009fe211df 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -470,7 +470,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return [chr(x) for x in self.buffer_type_map.numpy() if x != ord(" ")] + return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") def set_case_embd(self, case_idx: int): """ From ce062810b2bd871bffe9d0b9d47831189075bf9f Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 17:23:09 +0800 Subject: [PATCH 09/26] fix UT --- source/tests/pd/model/test_deeppot.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/tests/pd/model/test_deeppot.py b/source/tests/pd/model/test_deeppot.py index 80019f3592..c764fc868f 100644 --- a/source/tests/pd/model/test_deeppot.py +++ b/source/tests/pd/model/test_deeppot.py @@ -131,7 +131,7 @@ def setUp(self) -> None: # Note: this can not actually disable cuda device to be used # only can be used to test whether devices are mismatched - @unittest.skipIf(not paddle.cuda.is_available(), "CUDA not available") + @unittest.skipIf(not paddle.device.is_compiled_with_cuda(), "CUDA not available") @unittest.mock.patch("deepmd.pd.utils.env.DEVICE", paddle.device("cpu")) @unittest.mock.patch("deepmd.pd.infer.deep_eval.DEVICE", paddle.device("cpu")) def test_dp_test_cpu(self) -> None: From bb43b26bfc2dfcd773c8d80b648e0519ccdccebb Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 17:31:05 +0800 Subject: [PATCH 10/26] fix UT --- source/tests/pd/model/test_deeppot.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/source/tests/pd/model/test_deeppot.py b/source/tests/pd/model/test_deeppot.py index c764fc868f..d4e9245eb2 100644 --- a/source/tests/pd/model/test_deeppot.py +++ b/source/tests/pd/model/test_deeppot.py @@ -132,7 +132,7 @@ def setUp(self) -> None: # Note: this can not actually disable cuda device to be used # only can be used to test whether devices are mismatched @unittest.skipIf(not paddle.device.is_compiled_with_cuda(), "CUDA not available") - @unittest.mock.patch("deepmd.pd.utils.env.DEVICE", paddle.device("cpu")) - @unittest.mock.patch("deepmd.pd.infer.deep_eval.DEVICE", paddle.device("cpu")) + @unittest.mock.patch("deepmd.pd.utils.env.DEVICE", paddle.CPUPlace()) + @unittest.mock.patch("deepmd.pd.infer.deep_eval.DEVICE", paddle.CPUPlace()) def test_dp_test_cpu(self) -> None: self.test_dp_test() From 9ab08b84a75a09657cc23e01de3df4463850a533 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 19:11:19 +0800 Subject: [PATCH 11/26] fix --- deepmd/pd/infer/deep_eval.py | 6 ++++-- .../model/atomic_model/base_atomic_model.py | 14 ++++++++++---- deepmd/pd/model/descriptor/dpa1.py | 2 +- deepmd/pd/model/descriptor/dpa2.py | 5 ++++- deepmd/pd/model/descriptor/dpa3.py | 7 +++++-- deepmd/pd/model/descriptor/repflows.py | 5 ++++- deepmd/pd/model/descriptor/repformers.py | 6 +++++- deepmd/pd/model/descriptor/se_a.py | 7 +++++-- deepmd/pd/model/descriptor/se_atten.py | 6 +++++- deepmd/pd/model/descriptor/se_t_tebd.py | 8 ++++++-- deepmd/pd/model/model/model.py | 5 ++++- deepmd/pd/model/task/fitting.py | 2 +- .../infer/deeppot_sea.forward_lower.json | 2 +- .../infer/deeppot_sea.forward_lower.pdiparams | Bin 28896 -> 29122 bytes source/tests/infer/deeppot_sea.json | 2 +- source/tests/infer/deeppot_sea.pdiparams | Bin 28896 -> 29122 bytes 16 files changed, 56 insertions(+), 21 deletions(-) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 1f7c9eaabb..59cf359b31 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -145,13 +145,15 @@ def __init__( self.dp = ModelWrapper(model) self.dp.set_state_dict(state_dict) self.rcut = self.dp.model["Default"].get_rcut() - self.type_map = self.dp.model["Default"].get_type_map() + self.type_map: list[str] = self.dp.model["Default"].get_type_map() self.dp.eval() self.static_model = False elif str(self.model_path).endswith(".json"): self.dp = paddle.jit.load(self.model_path.split(".json")[0]) self.rcut = self.dp.get_rcut().item() - self.type_map = self.dp.get_type_map() + self.type_map: list[str] = "".join( + [chr(x) for x in self.dp.get_type_map().numpy()] + ).split(" ") config = paddle_inference.Config( self.model_path, self.model_path.replace(".json", ".pdiparams") ) diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index 5b25389fd5..c5ffead3b7 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -87,6 +87,10 @@ def __init__( self.register_buffer( "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) ) + self.ntypes = len(self.type_map) + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) self.reinit_atom_exclude(atom_exclude_types) self.reinit_pair_exclude(pair_exclude_types) self.rcond = rcond @@ -95,7 +99,6 @@ def __init__( def init_out_stat(self) -> None: """Initialize the output bias.""" - ntypes = self.get_ntypes() self.bias_keys: list[str] = list(self.fitting_output_def().keys()) self.max_out_size = max( [self.atomic_output_def()[kk].size for kk in self.bias_keys] @@ -127,9 +130,7 @@ def __getitem__(self, key): def get_type_map(self) -> list[str]: """Get the type map.""" - if paddle.in_dynamic_mode(): - return self.type_map - return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") + return self.type_map def get_compute_stats_distinguish_types(self) -> bool: """Get whether the fitting net computes stats which are not distinguished between different types of atoms.""" @@ -577,6 +578,11 @@ def _store_out_stat( paddle.assign(out_bias_data, self.out_bias) paddle.assign(out_std_data, self.out_std) + def get_ntypes(self): + if paddle.in_dynamic_mode(): + return len(self.type_map) + return self.buffer_ntypes + def _fetch_out_stat( self, keys: list[str], diff --git a/deepmd/pd/model/descriptor/dpa1.py b/deepmd/pd/model/descriptor/dpa1.py index e3e720c4b0..b510026b4f 100644 --- a/deepmd/pd/model/descriptor/dpa1.py +++ b/deepmd/pd/model/descriptor/dpa1.py @@ -343,7 +343,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") + return self.buffer_type_map def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/descriptor/dpa2.py b/deepmd/pd/model/descriptor/dpa2.py index 71acdeb06e..31c15cb53a 100644 --- a/deepmd/pd/model/descriptor/dpa2.py +++ b/deepmd/pd/model/descriptor/dpa2.py @@ -321,6 +321,9 @@ def init_subclass_params(sub_data, sub_class): self.rcut = self.repinit.get_rcut() self.rcut_smth = self.repinit.get_rcut_smth() self.ntypes = ntypes + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) self.sel = self.repinit.sel # set trainable for param in self.parameters(): @@ -349,7 +352,7 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index 1cdab10b90..b8de989f06 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -211,6 +211,9 @@ def init_subclass_params(sub_data, sub_class): self.rcut_smth = self.repflows.get_rcut_smth() self.sel = self.repflows.get_sel() self.ntypes = ntypes + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) # set trainable for param in self.parameters(): @@ -241,13 +244,13 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") + return self.buffer_type_map def get_dim_out(self) -> int: """Returns the output dimension of this descriptor.""" diff --git a/deepmd/pd/model/descriptor/repflows.py b/deepmd/pd/model/descriptor/repflows.py index 59f172225b..69c3bd0812 100644 --- a/deepmd/pd/model/descriptor/repflows.py +++ b/deepmd/pd/model/descriptor/repflows.py @@ -238,6 +238,9 @@ def __init__( self.a_rcut_smth = float(a_rcut_smth) self.a_sel = a_sel self.ntypes = ntypes + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) self.nlayers = nlayers # for other common desciptor method sel = [e_sel] if isinstance(e_sel, int) else e_sel @@ -375,7 +378,7 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/descriptor/repformers.py b/deepmd/pd/model/descriptor/repformers.py index f3ca5e5761..5a1c2d6546 100644 --- a/deepmd/pd/model/descriptor/repformers.py +++ b/deepmd/pd/model/descriptor/repformers.py @@ -214,6 +214,10 @@ def __init__( self.rcut_smth = float(rcut_smth) self.register_buffer("buffer_rcut_smth", paddle.to_tensor(self.rcut_smth)) self.ntypes = ntypes + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) + self.nlayers = nlayers sel = [sel] if isinstance(sel, int) else sel self.nnei = sum(sel) @@ -339,7 +343,7 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index d5806ca486..38eed66188 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -141,7 +141,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") + return self.buffer_type_map def get_dim_out(self) -> int: """Returns the output dimension.""" @@ -456,6 +456,9 @@ def __init__( self.resnet_dt = resnet_dt self.env_protection = env_protection self.ntypes = len(sel) + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) self.type_one_side = type_one_side self.seed = seed # order matters, placed after the assignment of self.ntypes @@ -534,7 +537,7 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_dim_out(self) -> int: """Returns the output dimension.""" diff --git a/deepmd/pd/model/descriptor/se_atten.py b/deepmd/pd/model/descriptor/se_atten.py index 3d53906792..552b43d901 100644 --- a/deepmd/pd/model/descriptor/se_atten.py +++ b/deepmd/pd/model/descriptor/se_atten.py @@ -187,6 +187,10 @@ def __init__( sel = [sel] self.ntypes = ntypes + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) + self.sel = sel self.sec = self.sel self.split_sel = self.sel @@ -294,7 +298,7 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_dim_in(self) -> int: """Returns the input dimension.""" diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index 3004ae8737..e6df0cd7a8 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -211,7 +211,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") + return self.buffer_type_map def get_dim_out(self) -> int: """Returns the output dimension.""" @@ -560,6 +560,10 @@ def __init__( sel = [sel] self.ntypes = ntypes + self.register_buffer( + "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") + ) + self.sel = sel self.sec = self.sel self.split_sel = self.sel @@ -636,7 +640,7 @@ def get_sel(self) -> list[int]: def get_ntypes(self) -> int: """Returns the number of element types.""" - return self.ntypes + return self.ntypes if paddle.in_dynamic_mode() else self.buffer_ntypes def get_dim_in(self) -> int: """Returns the input dimension.""" diff --git a/deepmd/pd/model/model/model.py b/deepmd/pd/model/model/model.py index 06a2c6910f..6dc7a901c0 100644 --- a/deepmd/pd/model/model/model.py +++ b/deepmd/pd/model/model/model.py @@ -52,4 +52,7 @@ def get_min_nbor_dist(self) -> Optional[float]: def get_ntypes(self): """Returns the number of element types.""" - return len(self.get_type_map()) + if paddle.in_dynamic_mode(): + return len(self.get_type_map()) + else: + return self.get_ntypes() diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index 009fe211df..e06528795c 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -470,7 +470,7 @@ def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" if paddle.in_dynamic_mode(): return self.type_map - return "".join([chr(x) for x in self.buffer_type_map.numpy()]).split(" ") + return self.buffer_type_map def set_case_embd(self, case_idx: int): """ diff --git a/source/tests/infer/deeppot_sea.forward_lower.json b/source/tests/infer/deeppot_sea.forward_lower.json index ceafbfd70d..8324a9868d 100644 --- a/source/tests/infer/deeppot_sea.forward_lower.json +++ b/source/tests/infer/deeppot_sea.forward_lower.json @@ -1 +1 @@ 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\ No newline at end of file diff --git a/source/tests/infer/deeppot_sea.pdiparams b/source/tests/infer/deeppot_sea.pdiparams index 824fa3a93eba1a6507d43c8f3a0cf8289ef76790..b6232486a8ac447990697bf8fd66f6a1ac20c86a 100644 GIT binary patch delta 180 zcmaFxknzxC#tms&9NU!r-|g3VuzzxZmKcYr{`0B1%RYiR?Ao$B4o&3vJ=tGNoZVPs z@|JV2K1?oT5u1EhD}15=D=RAl!vTj0q9B^Veu5|yGt*>79r1}9Secmx7=cU)R3;Cz w0FysZDF}FgRBrCkwsHlk!H}4&z{x)OY=Q9P0Bxno>^ee|1#~zjCuqw60ADmR{{R30 delta 75 zcmX@~nDN0w#tms&>zyKe& From e30b7cc1e3442ceaf91807b128107b8e6867b32b Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 19:35:52 +0800 Subject: [PATCH 12/26] fix --- deepmd/pd/entrypoints/main.py | 2 +- doc/third-party/ase.md | 4 ++++ source/api_cc/src/DeepPotPD.cc | 6 ++---- .../infer/deeppot_sea.forward_lower.json | 2 +- .../infer/deeppot_sea.forward_lower.pdiparams | Bin 29122 -> 28896 bytes source/tests/infer/deeppot_sea.json | 2 +- source/tests/infer/deeppot_sea.pdiparams | Bin 29122 -> 28896 bytes 7 files changed, 9 insertions(+), 7 deletions(-) diff --git a/deepmd/pd/entrypoints/main.py b/deepmd/pd/entrypoints/main.py index ff5fb7d34e..828844bdc9 100644 --- a/deepmd/pd/entrypoints/main.py +++ b/deepmd/pd/entrypoints/main.py @@ -391,7 +391,7 @@ def freeze( model.forward_lower, input_spec=[ InputSpec([-1, -1, 3], dtype="float64", name="coord"), # extended_coord - InputSpec([-1, -1], dtype="int64", name="atype"), # extended_atype + InputSpec([-1, -1], dtype="int32", name="atype"), # extended_atype InputSpec([-1, -1, -1], dtype="int32", name="nlist"), # nlist InputSpec([-1, -1], dtype="int64", name="mapping"), # mapping None, # fparam diff --git a/doc/third-party/ase.md b/doc/third-party/ase.md index 9ce7455519..b740c903bb 100644 --- a/doc/third-party/ase.md +++ b/doc/third-party/ase.md @@ -7,6 +7,8 @@ See [Environment variables](../env.md) for the runtime environment variables. Deep potential can be set up as a calculator with ASE to obtain potential energies and forces. +::::{tab-set} + :::{tab-item} TensorFlow {{ tensorflow_icon }} ```python @@ -90,3 +92,5 @@ print(water.get_positions()) ``` ::: + +:::: diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index 62742a6d02..3c62cba193 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -383,10 +383,9 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, auto coord_wrapped_Tensor = predictor_fl->GetInputHandle("coord"); coord_wrapped_Tensor->Reshape({1, nall_real, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); - std::vector atype_64(datype.begin(), datype.end()); auto atype_Tensor = predictor_fl->GetInputHandle("atype"); atype_Tensor->Reshape({1, nall_real}); - atype_Tensor->CopyFromCpu(atype_64.data()); + atype_Tensor->CopyFromCpu(datype.data()); if (ago == 0) { nlist_data.copy_from_nlist(lmp_list, nall - nghost); nlist_data.shuffle_exclude_empty(fwd_map); @@ -564,10 +563,9 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, coord_wrapped_Tensor->Reshape({1, natoms, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); - std::vector atype_64(atype.begin(), atype.end()); auto atype_Tensor = predictor->GetInputHandle("atype"); atype_Tensor->Reshape({1, natoms}); - atype_Tensor->CopyFromCpu(atype_64.data()); + atype_Tensor->CopyFromCpu(atype.data()); std::unique_ptr box_Tensor; if (!box.empty()) { diff --git a/source/tests/infer/deeppot_sea.forward_lower.json b/source/tests/infer/deeppot_sea.forward_lower.json index 8324a9868d..ceafbfd70d 100644 --- a/source/tests/infer/deeppot_sea.forward_lower.json +++ b/source/tests/infer/deeppot_sea.forward_lower.json @@ -1 +1 @@ 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\ No newline at end of file diff --git a/source/tests/infer/deeppot_sea.pdiparams b/source/tests/infer/deeppot_sea.pdiparams index b6232486a8ac447990697bf8fd66f6a1ac20c86a..824fa3a93eba1a6507d43c8f3a0cf8289ef76790 100644 GIT binary patch delta 75 zcmX@~nDN0w#tms&>zyKe& delta 180 zcmaFxknzxC#tms&9NU!r-|g3VuzzxZmKcYr{`0B1%RYiR?Ao$B4o&3vJ=tGNoZVPs z@|JV2K1?oT5u1EhD}15=D=RAl!vTj0q9B^Veu5|yGt*>79r1}9Secmx7=cU)R3;Cz w0FysZDF}FgRBrCkwsHlk!H}4&z{x)OY=Q9P0Bxno>^ee|1#~zjCuqw60ADmR{{R30 From 171675b39c709e0edd0922663179a13356b4e3b5 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 19:56:32 +0800 Subject: [PATCH 13/26] restore --- source/api_cc/src/DeepPotPD.cc | 58 +++++++++++++++++----------------- 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index 3c62cba193..d81a63b131 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -164,23 +164,15 @@ inline void enableTimestamp(bool enable = true) { } } // namespace logg -void fillNlistTensor(const std::vector>& data, - std::unique_ptr& flat_tensor) { - size_t total_size = 0; +std::vector createNlistTensorPD( + const std::vector>& data) { + std::vector ret; for (const auto& row : data) { - total_size += row.size(); + ret.insert(ret.end(), row.begin(), row.end()); } - std::vector flat_data; - flat_data.reserve(total_size); - for (const auto& row : data) { - flat_data.insert(flat_data.end(), row.begin(), row.end()); - } - - int nloc = data.size(); - int nnei = nloc > 0 ? total_size / nloc : 0; - flat_tensor->Reshape({1, nloc, nnei}); - flat_tensor->CopyFromCpu(flat_data.data()); + return ret; } + DeepPotPD::DeepPotPD() : inited(false) {} DeepPotPD::DeepPotPD(const std::string& model, const int& gpu_rank, @@ -383,14 +375,16 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, auto coord_wrapped_Tensor = predictor_fl->GetInputHandle("coord"); coord_wrapped_Tensor->Reshape({1, nall_real, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); + auto atype_Tensor = predictor_fl->GetInputHandle("atype"); atype_Tensor->Reshape({1, nall_real}); atype_Tensor->CopyFromCpu(datype.data()); + if (ago == 0) { - nlist_data.copy_from_nlist(lmp_list, nall - nghost); + nlist_data.copy_from_nlist(lmp_list); nlist_data.shuffle_exclude_empty(fwd_map); nlist_data.padding(); - if (do_message_passing) { + if (do_message_passing == 1 && nghost > 0) { auto sendproc_tensor = predictor_fl->GetInputHandle("send_proc"); auto recvproc_tensor = predictor_fl->GetInputHandle("recv_proc"); auto recvnum_tensor = predictor_fl->GetInputHandle("recv_num"); @@ -452,17 +446,20 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, this->mapping_tensor->CopyFromCpu(mapping.data()); } } + std::vector firstneigh = createNlistTensorPD(nlist_data.jlist); this->firstneigh_tensor = predictor_fl->GetInputHandle("nlist"); - fillNlistTensor(nlist_data.jlist, this->firstneigh_tensor); + this->firstneigh_tensor->Reshape( + {1, nloc, (int)firstneigh.size() / (int)nloc}); + this->firstneigh_tensor->CopyFromCpu(firstneigh.data()); bool do_atom_virial_tensor = atomic; - std::unique_ptr fparam_tensor; if (!fparam.empty()) { + std::unique_ptr fparam_tensor; fparam_tensor = predictor_fl->GetInputHandle("fparam"); fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu(fparam.data()); } - std::unique_ptr aparam_tensor; if (!aparam_.empty()) { + std::unique_ptr aparam_tensor; aparam_tensor = predictor_fl->GetInputHandle("aparam"); aparam_tensor->Reshape( {1, lmp_list.inum, static_cast(aparam_.size()) / lmp_list.inum}); @@ -513,7 +510,7 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } } template void DeepPotPD::compute>( - std::vector& ener, + std::vector& dener, std::vector& force, std::vector& virial, std::vector& atom_energy, @@ -525,10 +522,11 @@ template void DeepPotPD::compute>( const InputNlist& lmp_list, const int& ago, const std::vector& fparam, - const std::vector& aparam, + const std::vector& aparam_, const bool atomic); + template void DeepPotPD::compute>( - std::vector& ener, + std::vector& dener, std::vector& force, std::vector& virial, std::vector& atom_energy, @@ -540,8 +538,9 @@ template void DeepPotPD::compute>( const InputNlist& lmp_list, const int& ago, const std::vector& fparam, - const std::vector& aparam, + const std::vector& aparam_, const bool atomic); + // ENERGYVTYPE: std::vector or ENERGYTYPE template void DeepPotPD::compute(ENERGYVTYPE& ener, @@ -563,9 +562,10 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, coord_wrapped_Tensor->Reshape({1, natoms, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); + std::vector atype_64(atype.begin(), atype.end()); auto atype_Tensor = predictor->GetInputHandle("atype"); atype_Tensor->Reshape({1, natoms}); - atype_Tensor->CopyFromCpu(atype.data()); + atype_Tensor->CopyFromCpu(atype_64.data()); std::unique_ptr box_Tensor; if (!box.empty()) { @@ -575,13 +575,13 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } std::unique_ptr fparam_tensor; if (!fparam.empty()) { - fparam_tensor = predictor->GetInputHandle("fparam"); + fparam_tensor = predictor->GetInputHandle("box"); fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu((fparam.data())); } std::unique_ptr aparam_tensor; if (!aparam.empty()) { - aparam_tensor = predictor->GetInputHandle("aparam"); + aparam_tensor = predictor->GetInputHandle("box"); aparam_tensor->Reshape( {1, natoms, static_cast(aparam.size()) / natoms}); aparam_tensor->CopyFromCpu((aparam.data())); @@ -628,11 +628,11 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, template void DeepPotPD::compute>( std::vector& ener, - std::vector& force, + std::vector& dforce, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, - const std::vector& coord, + const std::vector& dcoord, const std::vector& atype, const std::vector& box, const std::vector& fparam, @@ -645,7 +645,7 @@ template void DeepPotPD::compute>( std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, - const std::vector& coord, + const std::vector& dcoord, const std::vector& atype, const std::vector& box, const std::vector& fparam, From 80a4c5f579fd66a44b30703c02b9d5921058c733 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Mon, 22 Sep 2025 20:30:25 +0800 Subject: [PATCH 14/26] fix --- deepmd/pd/infer/deep_eval.py | 10 ++++-- doc/third-party/ase.md | 29 +++-------------- source/api_cc/src/DeepPotPD.cc | 57 +++++++++++++++++----------------- 3 files changed, 40 insertions(+), 56 deletions(-) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 59cf359b31..ec7e0bd5d9 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -196,7 +196,7 @@ def __init__( else False ) if callable(self._has_spin): - self._has_spin = self._has_spin() + setattr(self, "_has_spin", self._has_spin()) self._has_hessian = False def get_rcut(self) -> float: @@ -495,10 +495,14 @@ def _eval_model( self.box_handle.copy_from_cpu(cells.reshape([nframes, 3, 3])) if fparam is not None: - raise NotImplementedError("fparam_input is not supported yet") + raise NotImplementedError( + "fparam_input is not supported for .json files. Please use a .pd file instead." + ) if aparam is not None: - raise NotImplementedError("aparam_input is not supported yet") + raise NotImplementedError( + "aparam_input is not supported for .json files. Please use a .pd file instead." + ) else: coord_input = paddle.to_tensor( diff --git a/doc/third-party/ase.md b/doc/third-party/ase.md index b740c903bb..183efa7cbb 100644 --- a/doc/third-party/ase.md +++ b/doc/third-party/ase.md @@ -2,7 +2,6 @@ :::{note} See [Environment variables](../env.md) for the runtime environment variables. -**Supported backends**: TensorFlow {{ tensorflow_icon }}, PyTorch {{ pytorch_icon }}, Paddle {{ paddle_icon }} ::: Deep potential can be set up as a calculator with ASE to obtain potential energies and forces. @@ -25,16 +24,6 @@ print(water.get_potential_energy()) print(water.get_forces()) ``` -Optimization is also available: - -```python -from ase.optimize import BFGS - -dyn = BFGS(water) -dyn.run(fmax=1e-6) -print(water.get_positions()) -``` - ::: :::{tab-item} PyTorch {{ pytorch_icon }} @@ -53,16 +42,6 @@ print(water.get_potential_energy()) print(water.get_forces()) ``` -Optimization is also available: - -```python -from ase.optimize import BFGS - -dyn = BFGS(water) -dyn.run(fmax=1e-6) -print(water.get_positions()) -``` - ::: :::{tab-item} Paddle {{ paddle_icon }} @@ -81,6 +60,10 @@ print(water.get_potential_energy()) print(water.get_forces()) ``` +::: + +:::: + Optimization is also available: ```python @@ -90,7 +73,3 @@ dyn = BFGS(water) dyn.run(fmax=1e-6) print(water.get_positions()) ``` - -::: - -:::: diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index d81a63b131..94931a8415 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -164,15 +164,23 @@ inline void enableTimestamp(bool enable = true) { } } // namespace logg -std::vector createNlistTensorPD( - const std::vector>& data) { - std::vector ret; +void fillNlistTensor(const std::vector>& data, + std::unique_ptr& flat_tensor) { + size_t total_size = 0; for (const auto& row : data) { - ret.insert(ret.end(), row.begin(), row.end()); + total_size += row.size(); + } + std::vector flat_data; + flat_data.reserve(total_size); + for (const auto& row : data) { + flat_data.insert(flat_data.end(), row.begin(), row.end()); } - return ret; -} + int nloc = data.size(); + int nnei = nloc > 0 ? total_size / nloc : 0; + flat_tensor->Reshape({1, nloc, nnei}); + flat_tensor->CopyFromCpu(flat_data.data()); +} DeepPotPD::DeepPotPD() : inited(false) {} DeepPotPD::DeepPotPD(const std::string& model, const int& gpu_rank, @@ -375,16 +383,14 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, auto coord_wrapped_Tensor = predictor_fl->GetInputHandle("coord"); coord_wrapped_Tensor->Reshape({1, nall_real, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); - auto atype_Tensor = predictor_fl->GetInputHandle("atype"); atype_Tensor->Reshape({1, nall_real}); atype_Tensor->CopyFromCpu(datype.data()); - if (ago == 0) { - nlist_data.copy_from_nlist(lmp_list); + nlist_data.copy_from_nlist(lmp_list, nall - nghost); nlist_data.shuffle_exclude_empty(fwd_map); nlist_data.padding(); - if (do_message_passing == 1 && nghost > 0) { + if (do_message_passing) { auto sendproc_tensor = predictor_fl->GetInputHandle("send_proc"); auto recvproc_tensor = predictor_fl->GetInputHandle("recv_proc"); auto recvnum_tensor = predictor_fl->GetInputHandle("recv_num"); @@ -446,11 +452,8 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, this->mapping_tensor->CopyFromCpu(mapping.data()); } } - std::vector firstneigh = createNlistTensorPD(nlist_data.jlist); this->firstneigh_tensor = predictor_fl->GetInputHandle("nlist"); - this->firstneigh_tensor->Reshape( - {1, nloc, (int)firstneigh.size() / (int)nloc}); - this->firstneigh_tensor->CopyFromCpu(firstneigh.data()); + fillNlistTensor(nlist_data.jlist, this->firstneigh_tensor); bool do_atom_virial_tensor = atomic; if (!fparam.empty()) { std::unique_ptr fparam_tensor; @@ -510,7 +513,7 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, } } template void DeepPotPD::compute>( - std::vector& dener, + std::vector& ener, std::vector& force, std::vector& virial, std::vector& atom_energy, @@ -522,11 +525,10 @@ template void DeepPotPD::compute>( const InputNlist& lmp_list, const int& ago, const std::vector& fparam, - const std::vector& aparam_, + const std::vector& aparam, const bool atomic); - template void DeepPotPD::compute>( - std::vector& dener, + std::vector& ener, std::vector& force, std::vector& virial, std::vector& atom_energy, @@ -538,9 +540,8 @@ template void DeepPotPD::compute>( const InputNlist& lmp_list, const int& ago, const std::vector& fparam, - const std::vector& aparam_, + const std::vector& aparam, const bool atomic); - // ENERGYVTYPE: std::vector or ENERGYTYPE template void DeepPotPD::compute(ENERGYVTYPE& ener, @@ -562,9 +563,9 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, coord_wrapped_Tensor->Reshape({1, natoms, 3}); coord_wrapped_Tensor->CopyFromCpu(coord_wrapped.data()); - std::vector atype_64(atype.begin(), atype.end()); auto atype_Tensor = predictor->GetInputHandle("atype"); atype_Tensor->Reshape({1, natoms}); + std::vector atype_64(atype.begin(), atype.end()); atype_Tensor->CopyFromCpu(atype_64.data()); std::unique_ptr box_Tensor; @@ -573,15 +574,15 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, box_Tensor->Reshape({1, 9}); box_Tensor->CopyFromCpu((box.data())); } - std::unique_ptr fparam_tensor; if (!fparam.empty()) { - fparam_tensor = predictor->GetInputHandle("box"); + std::unique_ptr fparam_tensor; + fparam_tensor = predictor->GetInputHandle("fparam"); fparam_tensor->Reshape({1, static_cast(fparam.size())}); fparam_tensor->CopyFromCpu((fparam.data())); } - std::unique_ptr aparam_tensor; if (!aparam.empty()) { - aparam_tensor = predictor->GetInputHandle("box"); + std::unique_ptr aparam_tensor; + aparam_tensor = predictor->GetInputHandle("aparam"); aparam_tensor->Reshape( {1, natoms, static_cast(aparam.size()) / natoms}); aparam_tensor->CopyFromCpu((aparam.data())); @@ -628,11 +629,11 @@ void DeepPotPD::compute(ENERGYVTYPE& ener, template void DeepPotPD::compute>( std::vector& ener, - std::vector& dforce, + std::vector& force, std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, - const std::vector& dcoord, + const std::vector& coord, const std::vector& atype, const std::vector& box, const std::vector& fparam, @@ -645,7 +646,7 @@ template void DeepPotPD::compute>( std::vector& virial, std::vector& atom_energy, std::vector& atom_virial, - const std::vector& dcoord, + const std::vector& coord, const std::vector& atype, const std::vector& box, const std::vector& fparam, From b6504063635b0865cf99087306933de634cdc609 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 10:31:51 +0800 Subject: [PATCH 15/26] fix conversion of type_map --- deepmd/pd/model/atomic_model/base_atomic_model.py | 8 +++++--- deepmd/pd/model/descriptor/dpa1.py | 8 +++++--- deepmd/pd/model/descriptor/dpa2.py | 8 +++++--- deepmd/pd/model/descriptor/dpa3.py | 2 +- deepmd/pd/model/descriptor/se_a.py | 8 +++++--- deepmd/pd/model/descriptor/se_t_tebd.py | 8 +++++--- deepmd/pd/model/task/fitting.py | 9 +++++---- 7 files changed, 31 insertions(+), 20 deletions(-) diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index c5ffead3b7..19d4c2144a 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -84,9 +84,11 @@ def __init__( paddle.nn.Layer.__init__(self) BaseAtomicModel_.__init__(self) self.type_map = type_map - self.register_buffer( - "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(type_map)]), + ) self.ntypes = len(self.type_map) self.register_buffer( "buffer_ntypes", paddle.to_tensor(self.ntypes, dtype="int64") diff --git a/deepmd/pd/model/descriptor/dpa1.py b/deepmd/pd/model/descriptor/dpa1.py index b510026b4f..aa6eb0b755 100644 --- a/deepmd/pd/model/descriptor/dpa1.py +++ b/deepmd/pd/model/descriptor/dpa1.py @@ -297,9 +297,11 @@ def __init__( self.use_econf_tebd = use_econf_tebd self.use_tebd_bias = use_tebd_bias self.type_map = type_map - self.register_buffer( - "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(type_map)]), + ) self.compress = False self.type_embedding = TypeEmbedNet( ntypes, diff --git a/deepmd/pd/model/descriptor/dpa2.py b/deepmd/pd/model/descriptor/dpa2.py index 31c15cb53a..438ed2cf13 100644 --- a/deepmd/pd/model/descriptor/dpa2.py +++ b/deepmd/pd/model/descriptor/dpa2.py @@ -265,9 +265,11 @@ def init_subclass_params(sub_data, sub_class): self.use_econf_tebd = use_econf_tebd self.use_tebd_bias = use_tebd_bias self.type_map = type_map - self.register_buffer( - "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(type_map)]), + ) self.type_embedding = TypeEmbedNet( ntypes, self.repinit_args.tebd_dim, diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index b8de989f06..ae3ab0893c 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -178,7 +178,7 @@ def init_subclass_params(sub_data, sub_class): self.type_map = type_map self.register_buffer( "buffer_type_map", - paddle.to_tensor([ord(c) for c in self.type_map]), + paddle.to_tensor([ord(c) for c in " ".join(self.type_map)]), ) self.tebd_dim = self.repflow_args.n_dim self.type_embedding = TypeEmbedNet( diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index 38eed66188..f2bd8342df 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -95,9 +95,11 @@ def __init__( raise NotImplementedError("old implementation of spin is not supported.") super().__init__() self.type_map = type_map - self.register_buffer( - "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(type_map)]), + ) self.compress = False self.prec = PRECISION_DICT[precision] self.sea = DescrptBlockSeA( diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index e6df0cd7a8..d474835584 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -165,9 +165,11 @@ def __init__( self.prec = PRECISION_DICT[precision] self.use_econf_tebd = use_econf_tebd self.type_map = type_map - self.register_buffer( - "buffer_type_map", paddle.to_tensor([ord(c) for c in type_map]) - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(type_map)]), + ) self.smooth = smooth self.type_embedding = TypeEmbedNet( ntypes, diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index e06528795c..d42042f021 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -263,10 +263,11 @@ def __init__( self.rcond = rcond self.seed = seed self.type_map = type_map - self.register_buffer( - "buffer_type_map", - paddle.to_tensor([ord(c) for c in self.type_map]), - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(self.type_map)]), + ) self.use_aparam_as_mask = use_aparam_as_mask # order matters, should be place after the assignment of ntypes self.reinit_exclude(exclude_types) From 4554fcc0ac07e9d8547473b058792352704b0eb7 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 10:36:37 +0800 Subject: [PATCH 16/26] fix code QL --- deepmd/pd/infer/deep_eval.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index ec7e0bd5d9..847eb05e1e 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -195,7 +195,7 @@ def __init__( if isinstance(self.dp, ModelWrapper) else False ) - if callable(self._has_spin): + if callable(self._has_spin) and not isinstance(self._has_spin, bool): setattr(self, "_has_spin", self._has_spin()) self._has_hessian = False From 59d5c6fe54f78e818f7452daba5730fe16a0a1b1 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 11:47:19 +0800 Subject: [PATCH 17/26] fix --- deepmd/pd/model/atomic_model/dp_atomic_model.py | 3 ++- source/tests/pd/model/test_descriptor_dpa1.py | 2 +- source/tests/pd/model/test_descriptor_dpa2.py | 2 +- 3 files changed, 4 insertions(+), 3 deletions(-) diff --git a/deepmd/pd/model/atomic_model/dp_atomic_model.py b/deepmd/pd/model/atomic_model/dp_atomic_model.py index f76ed03077..d9ef99eccc 100644 --- a/deepmd/pd/model/atomic_model/dp_atomic_model.py +++ b/deepmd/pd/model/atomic_model/dp_atomic_model.py @@ -3,6 +3,7 @@ import logging from typing import ( Optional, + Union, ) import paddle @@ -67,7 +68,7 @@ def __init__( self.eval_fitting_last_layer_list = [] # register 'type_map' as buffer - def _string_to_array(s: str | list[str]) -> list[int]: + def _string_to_array(s: Union[str, list[str]]) -> list[int]: return [ord(c) for c in s] self.register_buffer( diff --git a/source/tests/pd/model/test_descriptor_dpa1.py b/source/tests/pd/model/test_descriptor_dpa1.py index bfcf4ba6ee..f4cf6a8005 100644 --- a/source/tests/pd/model/test_descriptor_dpa1.py +++ b/source/tests/pd/model/test_descriptor_dpa1.py @@ -368,7 +368,7 @@ def translate_se_atten_and_type_embd_dicts_to_dpa1( source_dict, type_embd_dict, ): - all_keys = list(target_dict.keys()) + all_keys = [key for key in target_dict.keys() if "buffer_" not in key] record = [False for ii in all_keys] for kk, vv in source_dict.items(): tk = "se_atten." + kk diff --git a/source/tests/pd/model/test_descriptor_dpa2.py b/source/tests/pd/model/test_descriptor_dpa2.py index 12017bb840..b8e48580d0 100644 --- a/source/tests/pd/model/test_descriptor_dpa2.py +++ b/source/tests/pd/model/test_descriptor_dpa2.py @@ -190,7 +190,7 @@ def translate_type_embd_dicts_to_dpa2( source_dict, type_embd_dict, ): - all_keys = list(target_dict.keys()) + all_keys = [key for key in target_dict.keys() if "buffer_" not in key] record = [False for ii in all_keys] for kk, vv in source_dict.items(): record[all_keys.index(kk)] = True From 8d71b11e1b6581b956f3f2d9f1d9af9c4d92a362 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 14:41:16 +0800 Subject: [PATCH 18/26] fix --- deepmd/pd/entrypoints/main.py | 22 +++++++---- deepmd/pd/infer/deep_eval.py | 8 ++-- .../model/atomic_model/base_atomic_model.py | 9 ++++- .../pd/model/atomic_model/dp_atomic_model.py | 33 +++++++++++------ deepmd/pd/model/descriptor/dpa1.py | 14 ++++++- deepmd/pd/model/descriptor/dpa2.py | 18 +++++---- deepmd/pd/model/descriptor/dpa3.py | 37 ++++++++++++------- deepmd/pd/model/descriptor/repflows.py | 12 ++++-- deepmd/pd/model/descriptor/repformers.py | 14 ++++--- deepmd/pd/model/descriptor/se_a.py | 20 ++++++---- deepmd/pd/model/descriptor/se_atten.py | 14 ++++--- deepmd/pd/model/descriptor/se_t_tebd.py | 20 ++++++---- deepmd/pd/model/model/ener_model.py | 4 ++ deepmd/pd/model/model/make_model.py | 8 ++++ deepmd/pd/model/model/model.py | 9 +++-- deepmd/pd/model/task/fitting.py | 20 ++++++---- 16 files changed, 175 insertions(+), 87 deletions(-) diff --git a/deepmd/pd/entrypoints/main.py b/deepmd/pd/entrypoints/main.py index 828844bdc9..cbebc04efd 100644 --- a/deepmd/pd/entrypoints/main.py +++ b/deepmd/pd/entrypoints/main.py @@ -353,6 +353,12 @@ def freeze( ) model = inference.Tester(model, head=head).model model.eval() + # print(model.get_buffer_rcut.__func__.__qualname__) + # print(model.get_buffer_rcut.__func__.__module__) + # print(model.get_buffer_rcut.__func__.__code__.co_filename) + # print(model.get_buffer_rcut.__func__.__code__.co_firstlineno) + # print(model.get_buffer_type_map()) + # exit() from paddle.static import ( InputSpec, ) @@ -411,14 +417,14 @@ def freeze( full_graph=True, ) for method_name in [ - "get_rcut", - "get_type_map", - "get_dim_fparam", - "get_dim_aparam", - "get_intensive", - "get_sel_type", - "get_numb_dos", - "get_task_dim", + "get_buffer_rcut", + "get_buffer_type_map", + "get_buffer_dim_fparam", + "get_buffer_dim_aparam", + "get_buffer_intensive", + "get_buffer_sel_type", + "get_buffer_numb_dos", + "get_buffer_task_dim", ]: if hasattr(model, method_name): setattr( diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 847eb05e1e..230e7914ab 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -150,9 +150,9 @@ def __init__( self.static_model = False elif str(self.model_path).endswith(".json"): self.dp = paddle.jit.load(self.model_path.split(".json")[0]) - self.rcut = self.dp.get_rcut().item() + self.rcut = self.dp.get_buffer_rcut().item() self.type_map: list[str] = "".join( - [chr(x) for x in self.dp.get_type_map().numpy()] + [chr(x) for x in self.dp.get_buffer_type_map().numpy()] ).split(" ") config = paddle_inference.Config( self.model_path, self.model_path.replace(".json", ".pdiparams") @@ -214,13 +214,13 @@ def get_type_map(self) -> list[str]: def get_dim_fparam(self) -> int: """Get the number (dimension) of frame parameters of this DP.""" if self.static_model: - return self.dp.get_dim_fparam() + return self.dp.get_buffer_dim_fparam() return self.dp.model["Default"].get_dim_fparam() def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this DP.""" if self.static_model: - return self.dp.get_dim_aparam() + return self.dp.get_buffer_dim_aparam() return self.dp.model["Default"].get_dim_aparam() def has_default_fparam(self) -> bool: diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index 19d4c2144a..c99a54ea5a 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -134,6 +134,10 @@ def get_type_map(self) -> list[str]: """Get the type map.""" return self.type_map + def get_buffer_type_map(self) -> list[str]: + """Get the type map.""" + return self.buffer_type_map + def get_compute_stats_distinguish_types(self) -> bool: """Get whether the fitting net computes stats which are not distinguished between different types of atoms.""" return True @@ -581,8 +585,9 @@ def _store_out_stat( paddle.assign(out_std_data, self.out_std) def get_ntypes(self): - if paddle.in_dynamic_mode(): - return len(self.type_map) + return len(self.type_map) + + def get_buffer_ntypes(self): return self.buffer_ntypes def _fetch_out_stat( diff --git a/deepmd/pd/model/atomic_model/dp_atomic_model.py b/deepmd/pd/model/atomic_model/dp_atomic_model.py index d9ef99eccc..9c2024cd41 100644 --- a/deepmd/pd/model/atomic_model/dp_atomic_model.py +++ b/deepmd/pd/model/atomic_model/dp_atomic_model.py @@ -71,11 +71,14 @@ def __init__( def _string_to_array(s: Union[str, list[str]]) -> list[int]: return [ord(c) for c in s] - self.register_buffer( - "buffer_type_map", - paddle.to_tensor(_string_to_array(" ".join(self.type_map)), dtype="int32"), - ) - self.buffer_type_map.name = "buffer_type_map" + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor( + _string_to_array(" ".join(self.type_map)), dtype="int32" + ), + ) + self.buffer_type_map.name = "buffer_type_map" if hasattr(self.descriptor, "has_message_passing"): # register 'has_message_passing' as buffer(cast to int32 as problems may meets with vector) self.register_buffer( @@ -148,15 +151,23 @@ def fitting_output_def(self) -> FittingOutputDef: def get_rcut(self) -> float: """Get the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.descriptor.get_rcut() + return self.rcut def get_sel(self) -> list[int]: """Get the neighbor selection.""" - if paddle.in_dynamic_mode(): - return self.sel - return self.descriptor.get_sel() + return self.sel + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the neighbor selection.""" + return self.buffer_type_map + + def get_buffer_rcut(self) -> paddle.Tensor: + """Get the cut-off radius.""" + return self.descriptor.get_buffer_rcut() + + def get_buffer_sel(self) -> paddle.Tensor: + """Get the neighbor selection.""" + return self.descriptor.get_buffer_sel() def set_case_embd(self, case_idx: int): """ diff --git a/deepmd/pd/model/descriptor/dpa1.py b/deepmd/pd/model/descriptor/dpa1.py index aa6eb0b755..6345c45ef5 100644 --- a/deepmd/pd/model/descriptor/dpa1.py +++ b/deepmd/pd/model/descriptor/dpa1.py @@ -325,10 +325,18 @@ def get_rcut(self) -> float: """Returns the cut-off radius.""" return self.se_atten.get_rcut() + def get_buffer_rcut(self) -> float: + """Returns the cut-off radius.""" + return self.se_atten.get_buffer_rcut() + def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.se_atten.get_rcut_smth() + def get_buffer_rcut_smth(self) -> float: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + return self.se_atten.get_buffer_rcut_smth() + def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" return self.se_atten.get_nsel() @@ -343,8 +351,10 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - if paddle.in_dynamic_mode(): - return self.type_map + return self.type_map + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the name to each type of atoms.""" return self.buffer_type_map def get_dim_out(self) -> int: diff --git a/deepmd/pd/model/descriptor/dpa2.py b/deepmd/pd/model/descriptor/dpa2.py index 438ed2cf13..65f7ad0bf8 100644 --- a/deepmd/pd/model/descriptor/dpa2.py +++ b/deepmd/pd/model/descriptor/dpa2.py @@ -334,15 +334,19 @@ def init_subclass_params(sub_data, sub_class): def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.repinit.get_rcut() + return self.rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - if paddle.in_dynamic_mode(): - return self.rcut_smth - return self.repinit.get_rcut_smth() + return self.rcut_smth + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.repinit.get_buffer_rcut() + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + return self.repinit.get_buffer_rcut_smth() def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" @@ -780,7 +784,7 @@ def forward( type_embedding = None g1, _, _, _, _ = self.repinit( nlist_dict[ - get_multiple_nlist_key(self.repinit.get_rcut(), self.repinit.get_nsel()) + get_multiple_nlist_key(self.repinit.rcut, sum(self.repinit.sel)) ], extended_coord, extended_atype, diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index ae3ab0893c..a019c89ff8 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -176,10 +176,11 @@ def init_subclass_params(sub_data, sub_class): self.use_loc_mapping = use_loc_mapping self.use_tebd_bias = use_tebd_bias self.type_map = type_map - self.register_buffer( - "buffer_type_map", - paddle.to_tensor([ord(c) for c in " ".join(self.type_map)]), - ) + if type_map is not None: + self.register_buffer( + "buffer_type_map", + paddle.to_tensor([ord(c) for c in " ".join(self.type_map)]), + ) self.tebd_dim = self.repflow_args.n_dim self.type_embedding = TypeEmbedNet( ntypes, @@ -222,15 +223,19 @@ def init_subclass_params(sub_data, sub_class): def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.repflows.get_rcut() + return self.rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - if paddle.in_dynamic_mode(): - return self.rcut_smth - return self.repflows.get_rcut_smth() + return self.rcut_smth + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.repflows.get_buffer_rcut() + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + return self.repflows.get_buffer_rcut_smth() def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" @@ -238,8 +243,10 @@ def get_nsel(self) -> int: def get_sel(self) -> list[int]: """Returns the number of selected atoms for each type.""" - if paddle.in_dynamic_mode(): - return self.sel + return self.sel + + def get_buffer_sel(self) -> paddle.Tensor: + """Returns the number of selected atoms for each type.""" return self.repflows.get_sel() def get_ntypes(self) -> int: @@ -248,8 +255,10 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - if paddle.in_dynamic_mode(): - return self.type_map + return self.type_map + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the name to each type of atoms.""" return self.buffer_type_map def get_dim_out(self) -> int: diff --git a/deepmd/pd/model/descriptor/repflows.py b/deepmd/pd/model/descriptor/repflows.py index 69c3bd0812..dc1eb692ee 100644 --- a/deepmd/pd/model/descriptor/repflows.py +++ b/deepmd/pd/model/descriptor/repflows.py @@ -358,8 +358,10 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.e_rcut + return self.e_rcut + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" return self.buffer_rcut def get_rcut_smth(self) -> float: @@ -372,8 +374,10 @@ def get_nsel(self) -> int: def get_sel(self) -> list[int]: """Returns the number of selected atoms for each type.""" - if paddle.in_dynamic_mode(): - return self.sel + return self.sel + + def get_buffer_sel(self) -> paddle.Tensor: + """Returns the number of selected atoms for each type.""" return self.buffer_sel def get_ntypes(self) -> int: diff --git a/deepmd/pd/model/descriptor/repformers.py b/deepmd/pd/model/descriptor/repformers.py index 5a1c2d6546..54170052ff 100644 --- a/deepmd/pd/model/descriptor/repformers.py +++ b/deepmd/pd/model/descriptor/repformers.py @@ -323,14 +323,18 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.buffer_rcut + return self.rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - if paddle.in_dynamic_mode(): - return self.rcut_smth + return self.rcut_smth + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.buffer_rcut + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index f2bd8342df..ef099245ed 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -141,8 +141,10 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - if paddle.in_dynamic_mode(): - return self.type_map + return self.type_map + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the name to each type of atoms.""" return self.buffer_type_map def get_dim_out(self) -> int: @@ -519,14 +521,18 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.buffer_rcut + return self.rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - if paddle.in_dynamic_mode(): - return self.rcut_smth + return self.rcut_smth + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.buffer_rcut + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/se_atten.py b/deepmd/pd/model/descriptor/se_atten.py index 552b43d901..1d6e5aa795 100644 --- a/deepmd/pd/model/descriptor/se_atten.py +++ b/deepmd/pd/model/descriptor/se_atten.py @@ -278,14 +278,18 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.buffer_rcut + return self.rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - if paddle.in_dynamic_mode(): - return self.rcut_smth + return self.rcut_smth + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.buffer_rcut + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index d474835584..ba024fa629 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -211,8 +211,10 @@ def get_ntypes(self) -> int: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - if paddle.in_dynamic_mode(): - return self.type_map + return self.type_map + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the name to each type of atoms.""" return self.buffer_type_map def get_dim_out(self) -> int: @@ -622,14 +624,18 @@ def __init__( def get_rcut(self) -> float: """Returns the cut-off radius.""" - if paddle.in_dynamic_mode(): - return self.rcut - return self.buffer_rcut + return self.rcut def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" - if paddle.in_dynamic_mode(): - return self.rcut_smth + return self.rcut_smth + + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.buffer_rcut + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/model/ener_model.py b/deepmd/pd/model/model/ener_model.py index 2e28ae0765..ade11f26b6 100644 --- a/deepmd/pd/model/model/ener_model.py +++ b/deepmd/pd/model/model/ener_model.py @@ -34,6 +34,10 @@ def __init__( DPModelCommon.__init__(self) DPEnergyModel_.__init__(self, *args, **kwargs) + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the type map buffer.""" + return super().get_buffer_type_map() + def translated_output_def(self): out_def_data = self.model_output_def().get_data() output_def = { diff --git a/deepmd/pd/model/model/make_model.py b/deepmd/pd/model/model/make_model.py index 077dac1160..ad90716afb 100644 --- a/deepmd/pd/model/model/make_model.py +++ b/deepmd/pd/model/model/make_model.py @@ -553,6 +553,14 @@ def get_type_map(self) -> list[str]: """Get the type map.""" return self.atomic_model.get_type_map() + def get_buffer_rcut(self) -> paddle.Tensor: + """Get the cut-off radius.""" + return self.atomic_model.get_buffer_rcut() + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the type map.""" + return self.atomic_model.get_buffer_type_map() + def get_nsel(self) -> int: """Returns the total number of selected neighboring atoms in the cut-off radius.""" return self.atomic_model.get_nsel() diff --git a/deepmd/pd/model/model/model.py b/deepmd/pd/model/model/model.py index 6dc7a901c0..067e6cde42 100644 --- a/deepmd/pd/model/model/model.py +++ b/deepmd/pd/model/model/model.py @@ -52,7 +52,8 @@ def get_min_nbor_dist(self) -> Optional[float]: def get_ntypes(self): """Returns the number of element types.""" - if paddle.in_dynamic_mode(): - return len(self.get_type_map()) - else: - return self.get_ntypes() + return len(self.get_type_map()) + + def get_buffer_ntypes(self): + """Returns the number of element types.""" + return self.get_ntypes() diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index d42042f021..30ded5645b 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -440,14 +440,18 @@ def deserialize(cls, data: dict) -> "GeneralFitting": def get_dim_fparam(self) -> int: """Get the number (dimension) of frame parameters of this atomic model.""" - if paddle.in_dynamic_mode(): - return self.numb_fparam - return self.buffer_numb_fparam + return self.numb_fparam def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this atomic model.""" - if paddle.in_dynamic_mode(): - return self.numb_aparam + return self.numb_aparam + + def get_buffer_dim_fparam(self) -> int: + """Get the number (dimension) of frame parameters of this atomic model.""" + return self.buffer_numb_fparam + + def get_buffer_dim_aparam(self) -> int: + """Get the number (dimension) of atomic parameters of this atomic model.""" return self.buffer_numb_aparam # make jit happy @@ -469,8 +473,10 @@ def get_sel_type(self) -> list[int]: def get_type_map(self) -> list[str]: """Get the name to each type of atoms.""" - if paddle.in_dynamic_mode(): - return self.type_map + return self.type_map + + def get_buffer_type_map(self) -> paddle.Tensor: + """Get the name to each type of atoms.""" return self.buffer_type_map def set_case_embd(self, case_idx: int): From 6c22d40826efd7492f339d5f626fd1d700572bf3 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 16:13:05 +0800 Subject: [PATCH 19/26] fix UT --- source/tests/pd/model/test_deeppot.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/source/tests/pd/model/test_deeppot.py b/source/tests/pd/model/test_deeppot.py index d4e9245eb2..1a530ee69b 100644 --- a/source/tests/pd/model/test_deeppot.py +++ b/source/tests/pd/model/test_deeppot.py @@ -42,7 +42,7 @@ def setUp(self) -> None: trainer = get_trainer(deepcopy(self.config)) trainer.run() - with paddle.device("cpu"): + with paddle.device.device_guard("cpu"): input_dict, label_dict, _ = trainer.get_data(is_train=False) trainer.wrapper(**input_dict, label=label_dict, cur_lr=1.0) self.model = "model.pd" From dd119df5d8574482c0836a80ff36c8b5c19e3089 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 16:22:53 +0800 Subject: [PATCH 20/26] bump paddle to 3.2.0 --- .github/workflows/test_cuda.yml | 2 +- .github/workflows/test_python.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/test_cuda.yml b/.github/workflows/test_cuda.yml index 2523f71197..643ece1c54 100644 --- a/.github/workflows/test_cuda.yml +++ b/.github/workflows/test_cuda.yml @@ -47,7 +47,7 @@ jobs: - run: | export PYTORCH_ROOT=$(python -c 'import torch;print(torch.__path__[0])') export TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') - pip install "paddlepaddle-gpu==3.0.0" -i https://www.paddlepaddle.org.cn/packages/stable/cu126/ + pip install "paddlepaddle-gpu==3.2.0" -i https://www.paddlepaddle.org.cn/packages/stable/cu126/ source/install/uv_with_retry.sh pip install --system -v -e .[gpu,test,lmp,cu12,torch,jax] mpi4py --reinstall-package deepmd-kit env: DP_VARIANT: cuda diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml index 81738dcfe9..b5ce7253c2 100644 --- a/.github/workflows/test_python.yml +++ b/.github/workflows/test_python.yml @@ -35,7 +35,7 @@ jobs: source/install/uv_with_retry.sh pip install --system -e .[test,jax] mpi4py "jax==0.5.0;python_version>='3.10'" source/install/uv_with_retry.sh pip install --system -U setuptools source/install/uv_with_retry.sh pip install --system horovod --no-build-isolation - source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle==3.0.0" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/ + source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle==3.2.0" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/ env: # Please note that uv has some issues with finding # existing TensorFlow package. Currently, it uses From 187f7f27d07d545c88e999c70ce9df605c274a55 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Tue, 23 Sep 2025 19:10:51 +0800 Subject: [PATCH 21/26] fix masked_add__decomp --- deepmd/pd/utils/decomp.py | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/deepmd/pd/utils/decomp.py b/deepmd/pd/utils/decomp.py index 3b7bddbcd1..ab9a57dbfd 100644 --- a/deepmd/pd/utils/decomp.py +++ b/deepmd/pd/utils/decomp.py @@ -112,10 +112,7 @@ def masked_add__decomp( """ assert mask.dtype == paddle.bool, f"mask must be bool type, but got {mask.dtype}" # indices is bool mask - mask_coord = paddle.concat( - paddle.nonzero(mask, as_tuple=True), - axis=1, - ) # [nz, dim] + mask_coord = paddle.nonzero(mask, as_tuple=False) # [nz, dim] if not paddle.is_tensor(v): v = paddle.full([mask_coord.shape[0]], v, dtype=x.dtype) t = paddle.scatter_nd_add( From db5d3b4689211d5d2bb428292b393703c681eefd Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Wed, 24 Sep 2025 11:26:00 +0800 Subject: [PATCH 22/26] bump to 3.1.1 --- .github/workflows/test_cuda.yml | 2 +- .github/workflows/test_python.yml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/test_cuda.yml b/.github/workflows/test_cuda.yml index 643ece1c54..ed3f04b5f3 100644 --- a/.github/workflows/test_cuda.yml +++ b/.github/workflows/test_cuda.yml @@ -47,7 +47,7 @@ jobs: - run: | export PYTORCH_ROOT=$(python -c 'import torch;print(torch.__path__[0])') export TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') - pip install "paddlepaddle-gpu==3.2.0" -i https://www.paddlepaddle.org.cn/packages/stable/cu126/ + pip install "paddlepaddle-gpu==3.1.1" -i https://www.paddlepaddle.org.cn/packages/stable/cu126/ source/install/uv_with_retry.sh pip install --system -v -e .[gpu,test,lmp,cu12,torch,jax] mpi4py --reinstall-package deepmd-kit env: DP_VARIANT: cuda diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml index b5ce7253c2..24ffde5551 100644 --- a/.github/workflows/test_python.yml +++ b/.github/workflows/test_python.yml @@ -35,7 +35,7 @@ jobs: source/install/uv_with_retry.sh pip install --system -e .[test,jax] mpi4py "jax==0.5.0;python_version>='3.10'" source/install/uv_with_retry.sh pip install --system -U setuptools source/install/uv_with_retry.sh pip install --system horovod --no-build-isolation - source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle==3.2.0" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/ + source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle==3.1.1" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/ env: # Please note that uv has some issues with finding # existing TensorFlow package. Currently, it uses From b370799a64950de5dfb81b40700f7731c0c1b224 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Wed, 24 Sep 2025 13:50:34 +0800 Subject: [PATCH 23/26] restore to 3.0.0 --- .github/workflows/test_cuda.yml | 2 +- .github/workflows/test_python.yml | 2 +- source/tests/pd/model/test_deeppot.py | 6 ++++-- 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/.github/workflows/test_cuda.yml b/.github/workflows/test_cuda.yml index ed3f04b5f3..2523f71197 100644 --- a/.github/workflows/test_cuda.yml +++ b/.github/workflows/test_cuda.yml @@ -47,7 +47,7 @@ jobs: - run: | export PYTORCH_ROOT=$(python -c 'import torch;print(torch.__path__[0])') export TENSORFLOW_ROOT=$(python -c 'import importlib.util,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') - pip install "paddlepaddle-gpu==3.1.1" -i https://www.paddlepaddle.org.cn/packages/stable/cu126/ + pip install "paddlepaddle-gpu==3.0.0" -i https://www.paddlepaddle.org.cn/packages/stable/cu126/ source/install/uv_with_retry.sh pip install --system -v -e .[gpu,test,lmp,cu12,torch,jax] mpi4py --reinstall-package deepmd-kit env: DP_VARIANT: cuda diff --git a/.github/workflows/test_python.yml b/.github/workflows/test_python.yml index 24ffde5551..81738dcfe9 100644 --- a/.github/workflows/test_python.yml +++ b/.github/workflows/test_python.yml @@ -35,7 +35,7 @@ jobs: source/install/uv_with_retry.sh pip install --system -e .[test,jax] mpi4py "jax==0.5.0;python_version>='3.10'" source/install/uv_with_retry.sh pip install --system -U setuptools source/install/uv_with_retry.sh pip install --system horovod --no-build-isolation - source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle==3.1.1" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/ + source/install/uv_with_retry.sh pip install --system --pre "paddlepaddle==3.0.0" -i https://www.paddlepaddle.org.cn/packages/stable/cpu/ env: # Please note that uv has some issues with finding # existing TensorFlow package. Currently, it uses diff --git a/source/tests/pd/model/test_deeppot.py b/source/tests/pd/model/test_deeppot.py index 1a530ee69b..24696dea86 100644 --- a/source/tests/pd/model/test_deeppot.py +++ b/source/tests/pd/model/test_deeppot.py @@ -42,8 +42,10 @@ def setUp(self) -> None: trainer = get_trainer(deepcopy(self.config)) trainer.run() - with paddle.device.device_guard("cpu"): - input_dict, label_dict, _ = trainer.get_data(is_train=False) + ori_place = paddle.device.get_device() + paddle.device.set_device("cpu") + input_dict, label_dict, _ = trainer.get_data(is_train=False) + paddle.device.set_device(ori_place) trainer.wrapper(**input_dict, label=label_dict, cur_lr=1.0) self.model = "model.pd" From 8c29799f1b06eafc9510e16cd3ba44451a8dbf0c Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Wed, 24 Sep 2025 17:26:39 +0800 Subject: [PATCH 24/26] add deep_eval_test --- deepmd/pd/entrypoints/main.py | 38 ++++++------ deepmd/pd/infer/deep_eval.py | 7 ++- .../model/atomic_model/base_atomic_model.py | 61 ++++++++++++------- .../pd/model/atomic_model/dp_atomic_model.py | 45 ++++++++++---- deepmd/pd/model/descriptor/se_a.py | 8 +++ deepmd/pd/model/model/make_model.py | 8 +++ deepmd/pd/utils/stat.py | 36 +++++++---- .../pd/model/test_atomic_model_atomic_stat.py | 21 ++++--- 8 files changed, 148 insertions(+), 76 deletions(-) diff --git a/deepmd/pd/entrypoints/main.py b/deepmd/pd/entrypoints/main.py index cbebc04efd..fe092111b1 100644 --- a/deepmd/pd/entrypoints/main.py +++ b/deepmd/pd/entrypoints/main.py @@ -7,6 +7,7 @@ Path, ) from typing import ( + Any, Optional, Union, ) @@ -80,15 +81,15 @@ def get_trainer( - config, - init_model=None, - restart_model=None, - finetune_model=None, - force_load=False, - init_frz_model=None, - shared_links=None, - finetune_links=None, -): + config: dict[str, Any], + init_model: Optional[str] = None, + restart_model: Optional[str] = None, + finetune_model: Optional[str] = None, + force_load: bool = False, + init_frz_model: Optional[str] = None, + shared_links: Optional[dict[str, Any]] = None, + finetune_links: Optional[dict[str, Any]] = None, +) -> training.Trainer: multi_task = "model_dict" in config.get("model", {}) # Initialize DDP @@ -98,17 +99,22 @@ def get_trainer( fleet.init(is_collective=True) def prepare_trainer_input_single( - model_params_single, data_dict_single, rank=0, seed=None - ): + model_params_single: dict[str, Any], + data_dict_single: dict[str, Any], + rank: int = 0, + seed: Optional[int] = None, + ) -> tuple[DpLoaderSet, Optional[DpLoaderSet], Optional[DPPath]]: training_dataset_params = data_dict_single["training_data"] validation_dataset_params = data_dict_single.get("validation_data", None) validation_systems = ( validation_dataset_params["systems"] if validation_dataset_params else None ) training_systems = training_dataset_params["systems"] - training_systems = process_systems(training_systems) + trn_patterns = training_dataset_params.get("rglob_patterns", None) + training_systems = process_systems(training_systems, patterns=trn_patterns) if validation_systems is not None: - validation_systems = process_systems(validation_systems) + val_patterns = validation_dataset_params.get("rglob_patterns", None) + validation_systems = process_systems(validation_systems, val_patterns) # stat files stat_file_path_single = data_dict_single.get("stat_file", None) @@ -353,12 +359,6 @@ def freeze( ) model = inference.Tester(model, head=head).model model.eval() - # print(model.get_buffer_rcut.__func__.__qualname__) - # print(model.get_buffer_rcut.__func__.__module__) - # print(model.get_buffer_rcut.__func__.__code__.co_filename) - # print(model.get_buffer_rcut.__func__.__code__.co_firstlineno) - # print(model.get_buffer_type_map()) - # exit() from paddle.static import ( InputSpec, ) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index 230e7914ab..df4f2225f3 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -161,6 +161,7 @@ def __init__( ["add_shadow_output_after_dead_parameter_pass"], True ) config.enable_use_gpu(4096, 0) + config.disable_glog_info() self.predictor = paddle_inference.create_predictor(config) self.coord_handle = self.predictor.get_input_handle("coord") @@ -195,8 +196,8 @@ def __init__( if isinstance(self.dp, ModelWrapper) else False ) - if callable(self._has_spin) and not isinstance(self._has_spin, bool): - setattr(self, "_has_spin", self._has_spin()) + if callable(self._has_spin): + self._has_spin = False self._has_hessian = False def get_rcut(self) -> float: @@ -246,6 +247,8 @@ def get_var_name(self) -> str: @property def model_type(self) -> type["DeepEvalWrapper"]: """The the evaluator of the model type.""" + if self.static_model: + return DeepPot model_output_type = self.dp.model["Default"].model_output_type() if "energy" in model_output_type: return DeepPot diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index c99a54ea5a..8a55b86a2c 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -64,9 +64,9 @@ class BaseAtomicModel(paddle.nn.Layer, BaseAtomicModel_): of the atomic model. Implemented by removing the pairs from the nlist. rcond : float, optional The condition number for the regression of atomic energy. - preset_out_bias : Dict[str, list[Optional[paddle.Tensor]]], optional + preset_out_bias : dict[str, list[Optional[np.ndarray]]], optional Specifying atomic energy contribution in vacuum. Given by key:value pairs. - The value is a list specifying the bias. the elements can be None or np.array of output shape. + The value is a list specifying the bias. the elements can be None or np.ndarray of output shape. For example: [None, [2.]] means type 0 is not set, type 1 is set to [2.] The `set_davg_zero` key in the descriptor should be set. @@ -114,7 +114,7 @@ def init_out_stat(self) -> None: def set_out_bias(self, out_bias: paddle.Tensor) -> None: self.out_bias = out_bias - def __setitem__(self, key, value) -> None: + def __setitem__(self, key: str, value: paddle.Tensor) -> None: if key in ["out_bias"]: self.out_bias = value elif key in ["out_std"]: @@ -122,7 +122,7 @@ def __setitem__(self, key, value) -> None: else: raise KeyError(key) - def __getitem__(self, key): + def __getitem__(self, key: str) -> paddle.Tensor: if key in ["out_bias"]: return self.out_bias elif key in ["out_std"]: @@ -146,6 +146,10 @@ def get_intensive(self) -> bool: """Whether the fitting property is intensive.""" return False + def has_default_fparam(self) -> bool: + """Check if the model has default frame parameters.""" + return False + def reinit_atom_exclude( self, exclude_types: Optional[list[int]] = None, @@ -271,7 +275,6 @@ def forward_common_atomic( comm_dict=comm_dict, ) ret_dict = self.apply_out_stat(ret_dict, atype) - # nf x nloc atom_mask = ext_atom_mask[:, :nloc].astype(paddle.int32) if self.atom_excl is not None: @@ -284,10 +287,10 @@ def forward_common_atomic( out_shape2 *= ss ret_dict[kk] = ( ret_dict[kk].reshape([out_shape[0], out_shape[1], out_shape2]) - * atom_mask.unsqueeze(2).astype(ret_dict[kk].dtype) + * atom_mask[:, :, None].astype(ret_dict[kk].dtype) ).reshape(out_shape) ret_dict["mask"] = atom_mask - + # raise return ret_dict def forward( @@ -311,7 +314,9 @@ def forward( ) def change_type_map( - self, type_map: list[str], model_with_new_type_stat=None + self, + type_map: list[str], + model_with_new_type_stat: Optional["BaseAtomicModel"] = None, ) -> None: """Change the type related params to new ones, according to `type_map` and the original one in the model. If there are new types in `type_map`, statistics will be updated accordingly to `model_with_new_type_stat` for these new types. @@ -378,21 +383,25 @@ def compute_or_load_stat( self, merged: Union[Callable[[], list[dict]], list[dict]], stat_file_path: Optional[DPPath] = None, + compute_or_load_out_stat: bool = True, ) -> NoReturn: """ - Compute the output statistics (e.g. energy bias) for the fitting net from packed data. + Compute or load the statistics parameters of the model, + such as mean and standard deviation of descriptors or the energy bias of the fitting net. + When `sampled` is provided, all the statistics parameters will be calculated (or re-calculated for update), + and saved in the `stat_file_path`(s). + When `sampled` is not provided, it will check the existence of `stat_file_path`(s) + and load the calculated statistics parameters. Parameters ---------- - merged : Union[Callable[[], list[dict]], list[dict]] - - list[dict]: A list of data samples from various data systems. - Each element, `merged[i]`, is a data dictionary containing `keys`: `paddle.Tensor` - originating from the `i`-th data system. - - Callable[[], list[dict]]: A lazy function that returns data samples in the above format - only when needed. Since the sampling process can be slow and memory-intensive, - the lazy function helps by only sampling once. - stat_file_path : Optional[DPPath] - The path to the stat file. + merged + The lazy sampled function to get data frames from different data systems. + stat_file_path + The dictionary of paths to the statistics files. + compute_or_load_out_stat : bool + Whether to compute the output statistics. + If False, it will only compute the input statistics (e.g. mean and standard deviation of descriptors). """ raise NotImplementedError @@ -428,7 +437,7 @@ def apply_out_stat( self, ret: dict[str, paddle.Tensor], atype: paddle.Tensor, - ): + ) -> dict[str, paddle.Tensor]: """Apply the stat to each atomic output. The developer may override the method to define how the bias is applied to the atomic output of the model. @@ -449,9 +458,9 @@ def apply_out_stat( def change_out_bias( self, - sample_merged, + sample_merged: Union[Callable[[], list[dict]], list[dict]], stat_file_path: Optional[DPPath] = None, - bias_adjust_mode="change-by-statistic", + bias_adjust_mode: str = "change-by-statistic", ) -> None: """Change the output bias according to the input data and the pretrained model. @@ -501,7 +510,13 @@ def change_out_bias( def _get_forward_wrapper_func(self) -> Callable[..., paddle.Tensor]: """Get a forward wrapper of the atomic model for output bias calculation.""" - def model_forward(coord, atype, box, fparam=None, aparam=None): + def model_forward( + coord: paddle.Tensor, + atype: paddle.Tensor, + box: Optional[paddle.Tensor], + fparam: Optional[paddle.Tensor] = None, + aparam: Optional[paddle.Tensor] = None, + ) -> dict[str, paddle.Tensor]: with ( paddle.no_grad() ): # it's essential for pure paddle forward function to use auto_batchsize @@ -530,7 +545,7 @@ def model_forward(coord, atype, box, fparam=None, aparam=None): return model_forward - def _default_bias(self): + def _default_bias(self) -> paddle.Tensor: ntypes = self.get_ntypes() return paddle.zeros([self.n_out, ntypes, self.max_out_size], dtype=dtype).to( device=device diff --git a/deepmd/pd/model/atomic_model/dp_atomic_model.py b/deepmd/pd/model/atomic_model/dp_atomic_model.py index 9c2024cd41..6c06ba50df 100644 --- a/deepmd/pd/model/atomic_model/dp_atomic_model.py +++ b/deepmd/pd/model/atomic_model/dp_atomic_model.py @@ -2,6 +2,8 @@ import functools import logging from typing import ( + Any, + Callable, Optional, Union, ) @@ -48,10 +50,10 @@ class DPAtomicModel(BaseAtomicModel): def __init__( self, - descriptor, - fitting, + descriptor: BaseDescriptor, + fitting: BaseFitting, type_map: list[str], - **kwargs, + **kwargs: Any, ) -> None: super().__init__(type_map, **kwargs) ntypes = len(type_map) @@ -169,7 +171,7 @@ def get_buffer_sel(self) -> paddle.Tensor: """Get the neighbor selection.""" return self.descriptor.get_buffer_sel() - def set_case_embd(self, case_idx: int): + def set_case_embd(self, case_idx: int) -> None: """ Set the case embedding of this atomic model by the given case_idx, typically concatenated with the output of the descriptor and fed into the fitting net. @@ -189,7 +191,9 @@ def mixed_types(self) -> bool: return self.descriptor.mixed_types() def change_type_map( - self, type_map: list[str], model_with_new_type_stat=None + self, + type_map: list[str], + model_with_new_type_stat: Optional["DPAtomicModel"] = None, ) -> None: """Change the type related params to new ones, according to `type_map` and the original one in the model. If there are new types in `type_map`, statistics will be updated accordingly to `model_with_new_type_stat` for these new types. @@ -230,7 +234,7 @@ def serialize(self) -> dict: return dd @classmethod - def deserialize(cls, data) -> "DPAtomicModel": + def deserialize(cls, data: dict) -> "DPAtomicModel": data = data.copy() check_version_compatibility(data.pop("@version", 1), 2, 1) data.pop("@class", None) @@ -275,13 +279,13 @@ def enable_compression( def forward_atomic( self, - extended_coord, - extended_atype, - nlist, + extended_coord: paddle.Tensor, + extended_atype: paddle.Tensor, + nlist: paddle.Tensor, mapping: Optional[paddle.Tensor] = None, fparam: Optional[paddle.Tensor] = None, aparam: Optional[paddle.Tensor] = None, - comm_dict: Optional[list[paddle.Tensor]] = None, + comm_dict: Optional[dict[str, paddle.Tensor]] = None, ) -> dict[str, paddle.Tensor]: """Return atomic prediction. @@ -344,8 +348,9 @@ def get_out_bias(self) -> paddle.Tensor: def compute_or_load_stat( self, - sampled_func, + sampled_func: Callable[[], list[dict]], stat_file_path: Optional[DPPath] = None, + compute_or_load_out_stat: bool = True, ) -> None: """ Compute or load the statistics parameters of the model, @@ -361,6 +366,9 @@ def compute_or_load_stat( The lazy sampled function to get data frames from different data systems. stat_file_path The dictionary of paths to the statistics files. + compute_or_load_out_stat : bool + Whether to compute the output statistics. + If False, it will only compute the input statistics (e.g. mean and standard deviation of descriptors). """ if stat_file_path is not None and self.type_map is not None: # descriptors and fitting net with different type_map @@ -384,16 +392,29 @@ def wrapped_sampler(): self.fitting_net.compute_input_stats( wrapped_sampler, protection=self.data_stat_protect ) - self.compute_or_load_out_stat(wrapped_sampler, stat_file_path) + if compute_or_load_out_stat: + self.compute_or_load_out_stat(wrapped_sampler, stat_file_path) def get_dim_fparam(self) -> int: """Get the number (dimension) of frame parameters of this atomic model.""" return self.fitting_net.get_dim_fparam() + def get_buffer_dim_fparam(self) -> paddle.Tensor: + """Get the number (dimension) of frame parameters of this atomic model.""" + return self.fitting_net.get_buffer_dim_fparam() + + def has_default_fparam(self) -> bool: + """Check if the model has default frame parameters.""" + return self.fitting_net.has_default_fparam() + def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this atomic model.""" return self.fitting_net.get_dim_aparam() + def get_buffer_dim_aparam(self) -> paddle.Tensor: + """Get the number (dimension) of atomic parameters of this atomic model.""" + return self.fitting_net.get_buffer_dim_aparam() + def get_sel_type(self) -> list[int]: """Get the selected atom types of this model. diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index ef099245ed..0af1259ce1 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -127,6 +127,14 @@ def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.sea.get_rcut_smth() + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius.""" + return self.sea.get_buffer_rcut() + + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + return self.sea.get_buffer_rcut_smth() + def get_nsel(self) -> int: """Returns the number of selected atoms in the cut-off radius.""" return self.sea.get_nsel() diff --git a/deepmd/pd/model/model/make_model.py b/deepmd/pd/model/model/make_model.py index ad90716afb..0e25b22b14 100644 --- a/deepmd/pd/model/model/make_model.py +++ b/deepmd/pd/model/model/make_model.py @@ -529,6 +529,14 @@ def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this atomic model.""" return self.atomic_model.get_dim_aparam() + def get_buffer_dim_fparam(self) -> paddle.Tensor: + """Get the number (dimension) of frame parameters of this atomic model.""" + return self.atomic_model.get_buffer_dim_fparam() + + def get_buffer_dim_aparam(self) -> paddle.Tensor: + """Get the number (dimension) of atomic parameters of this atomic model.""" + return self.atomic_model.get_buffer_dim_aparam() + def get_sel_type(self) -> list[int]: """Get the selected atom types of this model. diff --git a/deepmd/pd/utils/stat.py b/deepmd/pd/utils/stat.py index ca9fa96703..4132d0a5f7 100644 --- a/deepmd/pd/utils/stat.py +++ b/deepmd/pd/utils/stat.py @@ -4,6 +4,7 @@ defaultdict, ) from typing import ( + Any, Callable, Optional, Union, @@ -35,7 +36,9 @@ log = logging.getLogger(__name__) -def make_stat_input(datasets, dataloaders, nbatches): +def make_stat_input( + datasets: list[Any], dataloaders: list[Any], nbatches: int +) -> dict[str, Any]: """Pack data for statistics. Args: @@ -59,6 +62,14 @@ def make_stat_input(datasets, dataloaders, nbatches): except StopIteration: iterator = iter(dataloaders[i]) stat_data = next(iterator) + if ( + "find_fparam" in stat_data + and "fparam" in stat_data + and stat_data["find_fparam"] == 0.0 + ): + # for model using default fparam + stat_data.pop("fparam") + stat_data.pop("find_fparam") for dd in stat_data: if stat_data[dd] is None: sys_stat[dd] = None @@ -127,9 +138,9 @@ def _save_to_file( def _post_process_stat( - out_bias, - out_std, -): + out_bias: paddle.Tensor, + out_std: paddle.Tensor, +) -> tuple[paddle.Tensor, paddle.Tensor]: """Post process the statistics. For global statistics, we do not have the std for each type of atoms, @@ -140,7 +151,10 @@ def _post_process_stat( """ new_std = {} for kk, vv in out_bias.items(): - new_std[kk] = np.ones_like(vv) + if vv.shape == out_std[kk].shape: + new_std[kk] = out_std[kk] + else: + new_std[kk] = np.ones_like(vv) return out_bias, new_std @@ -148,7 +162,7 @@ def _compute_model_predict( sampled: Union[Callable[[], list[dict]], list[dict]], keys: list[str], model_forward: Callable[..., paddle.Tensor], -): +) -> dict[str, list[paddle.Tensor]]: auto_batch_size = AutoBatchSize() model_predict = {kk: [] for kk in keys} for system in sampled: @@ -211,7 +225,7 @@ def _make_preset_out_bias( def _fill_stat_with_global( atomic_stat: Union[np.ndarray, None], global_stat: np.ndarray, -): +) -> Union[np.ndarray, None]: """This function is used to fill atomic stat with global stat. Parameters @@ -244,7 +258,7 @@ def compute_output_stats( model_forward: Optional[Callable[..., paddle.Tensor]] = None, stats_distinguish_types: bool = True, intensive: bool = False, -): +) -> dict[str, Any]: """ Compute the output statistics (e.g. energy bias) for the fitting net from packed data. @@ -411,7 +425,7 @@ def compute_output_stats_global( model_pred: Optional[dict[str, np.ndarray]] = None, stats_distinguish_types: bool = True, intensive: bool = False, -): +) -> tuple[dict[str, np.ndarray], dict[str, np.ndarray]]: """This function only handle stat computation from reduced global labels.""" # return directly if model predict is empty for global if model_pred == {}: @@ -519,7 +533,7 @@ def compute_output_stats_global( } atom_numbs = {kk: merged_natoms[kk].sum(-1) for kk in bias_atom_e.keys()} - def rmse(x): + def rmse(x: np.ndarray) -> float: return np.sqrt(np.mean(np.square(x))) for kk in bias_atom_e.keys(): @@ -541,7 +555,7 @@ def compute_output_stats_atomic( ntypes: int, keys: list[str], model_pred: Optional[dict[str, np.ndarray]] = None, -): +) -> tuple[dict[str, np.ndarray], dict[str, np.ndarray]]: # get label dict from sample; for each key, only picking the system with atomic labels. outputs = { kk: [ diff --git a/source/tests/pd/model/test_atomic_model_atomic_stat.py b/source/tests/pd/model/test_atomic_model_atomic_stat.py index 93aa7b8905..bfc86edc12 100644 --- a/source/tests/pd/model/test_atomic_model_atomic_stat.py +++ b/source/tests/pd/model/test_atomic_model_atomic_stat.py @@ -5,6 +5,7 @@ Path, ) from typing import ( + NoReturn, Optional, ) @@ -114,10 +115,10 @@ def forward( class TestAtomicModelStat(unittest.TestCase, TestCaseSingleFrameWithNlist): - def tearDown(self): + def tearDown(self) -> None: self.tempdir.cleanup() - def setUp(self): + def setUp(self) -> None: TestCaseSingleFrameWithNlist.setUp(self) self.merged_output_stat = [ { @@ -171,7 +172,7 @@ def setUp(self): pass self.stat_file_path = DPPath(h5file, "a") - def test_output_stat(self): + def test_output_stat(self) -> None: nf, nloc, nnei = self.nlist.shape ds = DescrptDPA1( self.rcut, @@ -237,10 +238,12 @@ def cvt_ret(x): expected_ret1["foo"] = ret0["foo"] + foo_bias[at] expected_ret1["bar"] = ret0["bar"] + bar_bias[at] for kk in ["foo", "bar"]: - np.testing.assert_almost_equal(ret1[kk], expected_ret1[kk]) + np.testing.assert_almost_equal( + ret1[kk], expected_ret1[kk], err_msg=f"{kk} not equal" + ) # 3. test bias load from file - def raise_error(): + def raise_error() -> NoReturn: raise RuntimeError md0.compute_or_load_out_stat(raise_error, stat_file_path=self.stat_file_path) @@ -284,10 +287,10 @@ def raise_error(): class TestAtomicModelStatMergeGlobalAtomic( unittest.TestCase, TestCaseSingleFrameWithNlist ): - def tearDown(self): + def tearDown(self) -> None: self.tempdir.cleanup() - def setUp(self): + def setUp(self) -> None: TestCaseSingleFrameWithNlist.setUp(self) self.merged_output_stat = [ { @@ -341,7 +344,7 @@ def setUp(self): pass self.stat_file_path = DPPath(h5file, "a") - def test_output_stat(self): + def test_output_stat(self) -> None: nf, nloc, nnei = self.nlist.shape ds = DescrptDPA1( self.rcut, @@ -401,7 +404,7 @@ def cvt_ret(x): np.testing.assert_almost_equal(ret1[kk], expected_ret1[kk]) # 3. test bias load from file - def raise_error(): + def raise_error() -> NoReturn: raise RuntimeError md0.compute_or_load_out_stat(raise_error, stat_file_path=self.stat_file_path) From f47c45adb55e4059a2a849356f830d186411fc82 Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Thu, 25 Sep 2025 15:53:09 +0800 Subject: [PATCH 25/26] fix type annotations and refine docstrings --- .../pd/model/atomic_model/base_atomic_model.py | 14 +++++++++++--- .../pd/model/atomic_model/dp_atomic_model.py | 18 +++++++++++++----- deepmd/pd/model/descriptor/dpa1.py | 18 +++++++++++++----- deepmd/pd/model/descriptor/dpa2.py | 2 +- deepmd/pd/model/descriptor/dpa3.py | 16 ++++++++++++---- deepmd/pd/model/descriptor/repflows.py | 4 ++-- deepmd/pd/model/descriptor/repformers.py | 4 ++-- deepmd/pd/model/descriptor/se_a.py | 18 +++++++++++++----- deepmd/pd/model/descriptor/se_atten.py | 4 ++-- deepmd/pd/model/descriptor/se_t_tebd.py | 14 +++++++++++--- deepmd/pd/model/model/ener_model.py | 10 +++++++++- deepmd/pd/model/model/make_model.py | 16 ++++++++++++---- deepmd/pd/model/model/model.py | 6 +++--- deepmd/pd/model/task/fitting.py | 18 +++++++++++++----- 14 files changed, 117 insertions(+), 45 deletions(-) diff --git a/deepmd/pd/model/atomic_model/base_atomic_model.py b/deepmd/pd/model/atomic_model/base_atomic_model.py index 8a55b86a2c..4f40117fb7 100644 --- a/deepmd/pd/model/atomic_model/base_atomic_model.py +++ b/deepmd/pd/model/atomic_model/base_atomic_model.py @@ -134,8 +134,16 @@ def get_type_map(self) -> list[str]: """Get the type map.""" return self.type_map - def get_buffer_type_map(self) -> list[str]: - """Get the type map.""" + def get_buffer_type_map(self) -> paddle.Tensor: + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def get_compute_stats_distinguish_types(self) -> bool: @@ -602,7 +610,7 @@ def _store_out_stat( def get_ntypes(self): return len(self.type_map) - def get_buffer_ntypes(self): + def get_buffer_ntypes(self) -> paddle.Tensor: return self.buffer_ntypes def _fetch_out_stat( diff --git a/deepmd/pd/model/atomic_model/dp_atomic_model.py b/deepmd/pd/model/atomic_model/dp_atomic_model.py index 6c06ba50df..816245c28a 100644 --- a/deepmd/pd/model/atomic_model/dp_atomic_model.py +++ b/deepmd/pd/model/atomic_model/dp_atomic_model.py @@ -160,15 +160,23 @@ def get_sel(self) -> list[int]: return self.sel def get_buffer_type_map(self) -> paddle.Tensor: - """Get the neighbor selection.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def get_buffer_rcut(self) -> paddle.Tensor: - """Get the cut-off radius.""" + """Get the cut-off radius as a buffer-style Tensor.""" return self.descriptor.get_buffer_rcut() def get_buffer_sel(self) -> paddle.Tensor: - """Get the neighbor selection.""" + """Get the neighbor selection as a buffer-style Tensor.""" return self.descriptor.get_buffer_sel() def set_case_embd(self, case_idx: int) -> None: @@ -400,7 +408,7 @@ def get_dim_fparam(self) -> int: return self.fitting_net.get_dim_fparam() def get_buffer_dim_fparam(self) -> paddle.Tensor: - """Get the number (dimension) of frame parameters of this atomic model.""" + """Get the number (dimension) of frame parameters of this atomic model as a buffer-style Tensor.""" return self.fitting_net.get_buffer_dim_fparam() def has_default_fparam(self) -> bool: @@ -412,7 +420,7 @@ def get_dim_aparam(self) -> int: return self.fitting_net.get_dim_aparam() def get_buffer_dim_aparam(self) -> paddle.Tensor: - """Get the number (dimension) of atomic parameters of this atomic model.""" + """Get the number (dimension) of atomic parameters of this atomic model as a buffer-style Tensor.""" return self.fitting_net.get_buffer_dim_aparam() def get_sel_type(self) -> list[int]: diff --git a/deepmd/pd/model/descriptor/dpa1.py b/deepmd/pd/model/descriptor/dpa1.py index 6345c45ef5..1722140316 100644 --- a/deepmd/pd/model/descriptor/dpa1.py +++ b/deepmd/pd/model/descriptor/dpa1.py @@ -325,16 +325,16 @@ def get_rcut(self) -> float: """Returns the cut-off radius.""" return self.se_atten.get_rcut() - def get_buffer_rcut(self) -> float: - """Returns the cut-off radius.""" + def get_buffer_rcut(self) -> paddle.Tensor: + """Returns the cut-off radius as a buffer-style Tensor.""" return self.se_atten.get_buffer_rcut() def get_rcut_smth(self) -> float: """Returns the radius where the neighbor information starts to smoothly decay to 0.""" return self.se_atten.get_rcut_smth() - def get_buffer_rcut_smth(self) -> float: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + def get_buffer_rcut_smth(self) -> paddle.Tensor: + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.se_atten.get_buffer_rcut_smth() def get_nsel(self) -> int: @@ -354,7 +354,15 @@ def get_type_map(self) -> list[str]: return self.type_map def get_buffer_type_map(self) -> paddle.Tensor: - """Get the name to each type of atoms.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def get_dim_out(self) -> int: diff --git a/deepmd/pd/model/descriptor/dpa2.py b/deepmd/pd/model/descriptor/dpa2.py index 65f7ad0bf8..c8eb4ca117 100644 --- a/deepmd/pd/model/descriptor/dpa2.py +++ b/deepmd/pd/model/descriptor/dpa2.py @@ -345,7 +345,7 @@ def get_buffer_rcut(self) -> paddle.Tensor: return self.repinit.get_buffer_rcut() def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.repinit.get_buffer_rcut_smth() def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/dpa3.py b/deepmd/pd/model/descriptor/dpa3.py index a019c89ff8..80c5b1c000 100644 --- a/deepmd/pd/model/descriptor/dpa3.py +++ b/deepmd/pd/model/descriptor/dpa3.py @@ -230,11 +230,11 @@ def get_rcut_smth(self) -> float: return self.rcut_smth def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.repflows.get_buffer_rcut() def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.repflows.get_buffer_rcut_smth() def get_nsel(self) -> int: @@ -246,7 +246,7 @@ def get_sel(self) -> list[int]: return self.sel def get_buffer_sel(self) -> paddle.Tensor: - """Returns the number of selected atoms for each type.""" + """Returns the number of selected atoms for each type as a buffer-style Tensor.""" return self.repflows.get_sel() def get_ntypes(self) -> int: @@ -258,7 +258,15 @@ def get_type_map(self) -> list[str]: return self.type_map def get_buffer_type_map(self) -> paddle.Tensor: - """Get the name to each type of atoms.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def get_dim_out(self) -> int: diff --git a/deepmd/pd/model/descriptor/repflows.py b/deepmd/pd/model/descriptor/repflows.py index dc1eb692ee..2b9760bbe6 100644 --- a/deepmd/pd/model/descriptor/repflows.py +++ b/deepmd/pd/model/descriptor/repflows.py @@ -361,7 +361,7 @@ def get_rcut(self) -> float: return self.e_rcut def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.buffer_rcut def get_rcut_smth(self) -> float: @@ -377,7 +377,7 @@ def get_sel(self) -> list[int]: return self.sel def get_buffer_sel(self) -> paddle.Tensor: - """Returns the number of selected atoms for each type.""" + """Returns the number of selected atoms for each type as a buffer-style Tensor.""" return self.buffer_sel def get_ntypes(self) -> int: diff --git a/deepmd/pd/model/descriptor/repformers.py b/deepmd/pd/model/descriptor/repformers.py index 54170052ff..f0d18a0908 100644 --- a/deepmd/pd/model/descriptor/repformers.py +++ b/deepmd/pd/model/descriptor/repformers.py @@ -330,11 +330,11 @@ def get_rcut_smth(self) -> float: return self.rcut_smth def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.buffer_rcut def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index 0af1259ce1..109c7ba3c4 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -128,11 +128,11 @@ def get_rcut_smth(self) -> float: return self.sea.get_rcut_smth() def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.sea.get_buffer_rcut() def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.sea.get_buffer_rcut_smth() def get_nsel(self) -> int: @@ -152,7 +152,15 @@ def get_type_map(self) -> list[str]: return self.type_map def get_buffer_type_map(self) -> paddle.Tensor: - """Get the name to each type of atoms.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def get_dim_out(self) -> int: @@ -536,11 +544,11 @@ def get_rcut_smth(self) -> float: return self.rcut_smth def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.buffer_rcut def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/se_atten.py b/deepmd/pd/model/descriptor/se_atten.py index 1d6e5aa795..ceae16f409 100644 --- a/deepmd/pd/model/descriptor/se_atten.py +++ b/deepmd/pd/model/descriptor/se_atten.py @@ -285,11 +285,11 @@ def get_rcut_smth(self) -> float: return self.rcut_smth def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.buffer_rcut def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index ba024fa629..e9d4053612 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -214,7 +214,15 @@ def get_type_map(self) -> list[str]: return self.type_map def get_buffer_type_map(self) -> paddle.Tensor: - """Get the name to each type of atoms.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def get_dim_out(self) -> int: @@ -631,11 +639,11 @@ def get_rcut_smth(self) -> float: return self.rcut_smth def get_buffer_rcut(self) -> paddle.Tensor: - """Returns the cut-off radius.""" + """Returns the cut-off radius as a buffer-style Tensor.""" return self.buffer_rcut def get_buffer_rcut_smth(self) -> paddle.Tensor: - """Returns the radius where the neighbor information starts to smoothly decay to 0.""" + """Returns the radius where the neighbor information starts to smoothly decay to 0 as a buffer-style Tensor.""" return self.buffer_rcut_smth def get_nsel(self) -> int: diff --git a/deepmd/pd/model/model/ener_model.py b/deepmd/pd/model/model/ener_model.py index ade11f26b6..36cd1211ba 100644 --- a/deepmd/pd/model/model/ener_model.py +++ b/deepmd/pd/model/model/ener_model.py @@ -35,7 +35,15 @@ def __init__( DPEnergyModel_.__init__(self, *args, **kwargs) def get_buffer_type_map(self) -> paddle.Tensor: - """Get the type map buffer.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return super().get_buffer_type_map() def translated_output_def(self): diff --git a/deepmd/pd/model/model/make_model.py b/deepmd/pd/model/model/make_model.py index 0e25b22b14..42c406f8d7 100644 --- a/deepmd/pd/model/model/make_model.py +++ b/deepmd/pd/model/model/make_model.py @@ -530,11 +530,11 @@ def get_dim_aparam(self) -> int: return self.atomic_model.get_dim_aparam() def get_buffer_dim_fparam(self) -> paddle.Tensor: - """Get the number (dimension) of frame parameters of this atomic model.""" + """Get the number (dimension) of frame parameters of this atomic model as a buffer-style Tensor.""" return self.atomic_model.get_buffer_dim_fparam() def get_buffer_dim_aparam(self) -> paddle.Tensor: - """Get the number (dimension) of atomic parameters of this atomic model.""" + """Get the number (dimension) of atomic parameters of this atomic model as a buffer-style Tensor.""" return self.atomic_model.get_buffer_dim_aparam() def get_sel_type(self) -> list[int]: @@ -562,11 +562,19 @@ def get_type_map(self) -> list[str]: return self.atomic_model.get_type_map() def get_buffer_rcut(self) -> paddle.Tensor: - """Get the cut-off radius.""" + """Get the cut-off radius as a buffer-style Tensor.""" return self.atomic_model.get_buffer_rcut() def get_buffer_type_map(self) -> paddle.Tensor: - """Get the type map.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.atomic_model.get_buffer_type_map() def get_nsel(self) -> int: diff --git a/deepmd/pd/model/model/model.py b/deepmd/pd/model/model/model.py index 067e6cde42..0151a9c36b 100644 --- a/deepmd/pd/model/model/model.py +++ b/deepmd/pd/model/model/model.py @@ -54,6 +54,6 @@ def get_ntypes(self): """Returns the number of element types.""" return len(self.get_type_map()) - def get_buffer_ntypes(self): - """Returns the number of element types.""" - return self.get_ntypes() + def get_buffer_ntypes(self) -> paddle.Tensor: + """Returns the number of element types as a buffer-style Tensor.""" + return self.get_buffer_ntypes() diff --git a/deepmd/pd/model/task/fitting.py b/deepmd/pd/model/task/fitting.py index 30ded5645b..398630e1d2 100644 --- a/deepmd/pd/model/task/fitting.py +++ b/deepmd/pd/model/task/fitting.py @@ -446,12 +446,12 @@ def get_dim_aparam(self) -> int: """Get the number (dimension) of atomic parameters of this atomic model.""" return self.numb_aparam - def get_buffer_dim_fparam(self) -> int: - """Get the number (dimension) of frame parameters of this atomic model.""" + def get_buffer_dim_fparam(self) -> paddle.Tensor: + """Get the number (dimension) of frame parameters of this atomic model as a buffer-style Tensor.""" return self.buffer_numb_fparam - def get_buffer_dim_aparam(self) -> int: - """Get the number (dimension) of atomic parameters of this atomic model.""" + def get_buffer_dim_aparam(self) -> paddle.Tensor: + """Get the number (dimension) of atomic parameters of this atomic model as a buffer-style Tensor.""" return self.buffer_numb_aparam # make jit happy @@ -476,7 +476,15 @@ def get_type_map(self) -> list[str]: return self.type_map def get_buffer_type_map(self) -> paddle.Tensor: - """Get the name to each type of atoms.""" + """ + Return the type map as a buffer-style Tensor for JIT saving. + + The original type map (e.g., ['Ni', 'O']) is first joined into a single space-separated string + (e.g., "Ni O"). Each character in this string is then converted to its ASCII code using `ord()`, + and the resulting integer sequence is stored as a 1D paddle.Tensor of dtype int. + + This format allows the type map to be serialized as a raw byte buffer during JIT model saving. + """ return self.buffer_type_map def set_case_embd(self, case_idx: int): From e019e122b84292fdb7abcd8fcb90045db6ce2a6d Mon Sep 17 00:00:00 2001 From: HydrogenSulfate <490868991@qq.com> Date: Sun, 28 Sep 2025 13:50:26 +0800 Subject: [PATCH 26/26] Update deepmd/pd/infer/deep_eval.py Co-authored-by: Jinzhe Zeng Signed-off-by: HydrogenSulfate <490868991@qq.com> --- deepmd/pd/infer/deep_eval.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py index df4f2225f3..696531ed7f 100644 --- a/deepmd/pd/infer/deep_eval.py +++ b/deepmd/pd/infer/deep_eval.py @@ -149,7 +149,7 @@ def __init__( self.dp.eval() self.static_model = False elif str(self.model_path).endswith(".json"): - self.dp = paddle.jit.load(self.model_path.split(".json")[0]) + self.dp = paddle.jit.load(self.model_path[:-5]) self.rcut = self.dp.get_buffer_rcut().item() self.type_map: list[str] = "".join( [chr(x) for x in self.dp.get_buffer_type_map().numpy()]