diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 953480d3f6..fa23d20a24 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -7,7 +7,7 @@ repos: - id: trailing-whitespace exclude: "^.+\\.pbtxt$" - id: end-of-file-fixer - exclude: "^.+\\.pbtxt$|deeppot_sea.*\\.json$" + exclude: "^.+\\.pbtxt$|deeppot_sea.*\\.json$|dpa1.*\\.json$" - id: check-yaml - id: check-json - id: check-added-large-files @@ -65,13 +65,13 @@ repos: - id: clang-format exclude: ^(source/3rdparty|source/lib/src/gpu/cudart/.+\.inc|.+\.ipynb$|.+\.json$) # markdown, yaml, CSS, javascript - - repo: https://github.com/pre-commit/mirrors-prettier - rev: v4.0.0-alpha.8 - hooks: - - id: prettier - types_or: [markdown, yaml, css] - # workflow files cannot be modified by pre-commit.ci - exclude: ^(source/3rdparty|\.github/workflows|\.clang-format) + # - repo: https://github.com/pre-commit/mirrors-prettier + # rev: v4.0.0-alpha.8 + # hooks: + # - id: prettier + # types_or: [markdown, yaml, css] + # # workflow files cannot be modified by pre-commit.ci + # exclude: ^(source/3rdparty|\.github/workflows|\.clang-format) # Shell - repo: https://github.com/scop/pre-commit-shfmt rev: v3.10.0-2 @@ -83,25 +83,25 @@ repos: hooks: - id: cmake-format #- id: cmake-lint - - repo: https://github.com/njzjz/mirrors-bibtex-tidy - rev: v1.13.0 - hooks: - - id: bibtex-tidy - args: - - --curly - - --numeric - - --align=13 - - --blank-lines - # disable sort: the order of keys and fields has explict meanings - #- --sort=key - - --duplicates=key,doi,citation,abstract - - --merge=combine - #- --sort-fields - #- --strip-comments - - --trailing-commas - - --encode-urls - - --remove-empty-fields - - --wrap=80 + # - repo: https://github.com/njzjz/mirrors-bibtex-tidy + # rev: v1.13.0 + # hooks: + # - id: bibtex-tidy + # args: + # - --curly + # - --numeric + # - --align=13 + # - --blank-lines + # # disable sort: the order of keys and fields has explict meanings + # #- --sort=key + # - --duplicates=key,doi,citation,abstract + # - --merge=combine + # #- --sort-fields + # #- --strip-comments + # - --trailing-commas + # - --encode-urls + # - --remove-empty-fields + # - --wrap=80 # license header - repo: https://github.com/Lucas-C/pre-commit-hooks rev: v1.5.5 diff --git a/deepmd/pd/entrypoints/main.py b/deepmd/pd/entrypoints/main.py index e5f06a5487..9a0d378c98 100644 --- a/deepmd/pd/entrypoints/main.py +++ b/deepmd/pd/entrypoints/main.py @@ -354,26 +354,59 @@ def freeze( InputSpec, ) + # coord = paddle.load("./coord.pdin") + # atype = paddle.load("./atype.pdin") + # box = paddle.load("./box.pdin") + # od = model.forward(coord, atype, box, do_atomic_virial=True) + # for k, v in od.items(): + # if isinstance(v, paddle.Tensor): + # paddle.save(v, f'{k}.pdout') + # exit() + """ example output shape and dtype of forward + atom_energy: fetch_name_0 (1, 6, 1) float64 + atom_virial: fetch_name_1 (1, 6, 1, 9) float64 + energy: fetch_name_2 (1, 1) float64 + force: fetch_name_3 (1, 6, 3) float64 + mask: fetch_name_4 (1, 6) int32 + virial: fetch_name_5 (1, 9) float64 """ - ** coord [None, natoms, 3] paddle.float64 - ** atype [None, natoms] paddle.int64 - ** nlist [None, natoms, nnei] paddle.int32 + model.forward = paddle.jit.to_static( + model.forward, + full_graph=True, + input_spec=[ + InputSpec([1, -1, 3], dtype="float64", name="coord"), # coord + InputSpec([1, -1], dtype="int64", name="atype"), # atype + InputSpec([1, 9], dtype="float64", name="box"), # box + None, # fparam + None, # aparam + True, # do_atomic_virial + ], + ) + """ example output shape and dtype of forward_lower + fetch_name_0: atom_energy [1, 192, 1] paddle.float64 + fetch_name_1: energy [1, 1] paddle.float64 + fetch_name_2: extended_force [1, 5184, 3] paddle.float64 + fetch_name_3: extended_virial [1, 5184, 1, 9] paddle.float64 + fetch_name_4: virial [1, 9] paddle.float64 """ - # NOTE: 'FLAGS_save_cf_stack_op', 'FLAGS_prim_enable_dynamic' and - # 'FLAGS_enable_pir_api' shoule be enabled when freezing model. - jit_model = paddle.jit.to_static( + model.forward_lower = paddle.jit.to_static( model.forward_lower, full_graph=True, input_spec=[ - InputSpec([-1, -1, 3], dtype="float64", name="coord"), - InputSpec([-1, -1], dtype="int32", name="atype"), - InputSpec([-1, -1, -1], dtype="int32", name="nlist"), + InputSpec([1, -1, 3], dtype="float64", name="coord"), # extended_coord + 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 + None, # aparam + True, # do_atomic_virial + None, # comm_dict ], ) if output.endswith(".json"): output = output[:-5] paddle.jit.save( - jit_model, + model, path=output, skip_prune_program=True, ) diff --git a/deepmd/pd/model/descriptor/descriptor.py b/deepmd/pd/model/descriptor/descriptor.py index 96976e7c2c..c6d2d1efe6 100644 --- a/deepmd/pd/model/descriptor/descriptor.py +++ b/deepmd/pd/model/descriptor/descriptor.py @@ -143,11 +143,15 @@ def share_params(self, base_class, shared_level, resume=False): mean, stddev = base_env() if not base_class.set_davg_zero: paddle.assign( - paddle.to_tensor(mean).to(device=env.DEVICE), + paddle.to_tensor(mean, dtype=base_class.mean.dtype).to( + device=env.DEVICE + ), base_class.mean, ) paddle.assign( - paddle.to_tensor(stddev).to(device=env.DEVICE), + paddle.to_tensor(stddev, dtype=base_class.stddev.dtype).to( + device=env.DEVICE + ), base_class.stddev, ) # must share, even if not do stat diff --git a/deepmd/pd/model/descriptor/repformers.py b/deepmd/pd/model/descriptor/repformers.py index 47d92317df..aa90bb32c1 100644 --- a/deepmd/pd/model/descriptor/repformers.py +++ b/deepmd/pd/model/descriptor/repformers.py @@ -556,8 +556,14 @@ def compute_input_stats( self.stats = env_mat_stat.stats mean, stddev = env_mat_stat() if not self.set_davg_zero: - paddle.assign(paddle.to_tensor(mean).to(device=env.DEVICE), self.mean) # pylint: disable=no-explicit-dtype - paddle.assign(paddle.to_tensor(stddev).to(device=env.DEVICE), self.stddev) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(mean, dtype=self.mean.dtype).to(device=env.DEVICE), + self.mean, + ) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(stddev, dtype=self.stddev.dtype).to(device=env.DEVICE), + self.stddev, + ) # pylint: disable=no-explicit-dtype def get_stats(self) -> dict[str, StatItem]: """Get the statistics of the descriptor.""" diff --git a/deepmd/pd/model/descriptor/se_a.py b/deepmd/pd/model/descriptor/se_a.py index c2fd81a02e..a8a07412a5 100644 --- a/deepmd/pd/model/descriptor/se_a.py +++ b/deepmd/pd/model/descriptor/se_a.py @@ -19,6 +19,7 @@ prod_env_mat, ) from deepmd.pd.utils import ( + decomp, env, ) from deepmd.pd.utils.env import ( @@ -615,8 +616,14 @@ def compute_input_stats( self.stats = env_mat_stat.stats mean, stddev = env_mat_stat() if not self.set_davg_zero: - paddle.assign(paddle.to_tensor(mean).to(device=env.DEVICE), self.mean) # pylint: disable=no-explicit-dtype - paddle.assign(paddle.to_tensor(stddev).to(device=env.DEVICE), self.stddev) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(mean, dtype=self.mean.dtype).to(device=env.DEVICE), + self.mean, + ) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(stddev, dtype=self.stddev.dtype).to(device=env.DEVICE), + self.stddev, + ) # pylint: disable=no-explicit-dtype def get_stats(self) -> dict[str, StatItem]: """Get the statistics of the descriptor.""" @@ -744,7 +751,7 @@ def forward( "Compressed environment is not implemented yet." ) else: - if rr.numel() > 0: + if decomp.numel(rr) > 0: rr = rr * mm.unsqueeze(2).astype(rr.dtype) ss = rr[:, :, :1] if self.compress: diff --git a/deepmd/pd/model/descriptor/se_atten.py b/deepmd/pd/model/descriptor/se_atten.py index 1ebf8c6717..aff71d23ec 100644 --- a/deepmd/pd/model/descriptor/se_atten.py +++ b/deepmd/pd/model/descriptor/se_atten.py @@ -383,8 +383,14 @@ def compute_input_stats( self.stats = env_mat_stat.stats mean, stddev = env_mat_stat() if not self.set_davg_zero: - paddle.assign(paddle.to_tensor(mean).to(device=env.DEVICE), self.mean) # pylint: disable=no-explicit-dtype - paddle.assign(paddle.to_tensor(stddev).to(device=env.DEVICE), self.stddev) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(mean, dtype=self.mean.dtype).to(device=env.DEVICE), + self.mean, + ) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(stddev, dtype=self.stddev.dtype).to(device=env.DEVICE), + self.stddev, + ) # pylint: disable=no-explicit-dtype def get_stats(self) -> dict[str, StatItem]: """Get the statistics of the descriptor.""" diff --git a/deepmd/pd/model/descriptor/se_t_tebd.py b/deepmd/pd/model/descriptor/se_t_tebd.py index b1f4af788d..2898283f0c 100644 --- a/deepmd/pd/model/descriptor/se_t_tebd.py +++ b/deepmd/pd/model/descriptor/se_t_tebd.py @@ -717,8 +717,14 @@ def compute_input_stats( self.stats = env_mat_stat.stats mean, stddev = env_mat_stat() if not self.set_davg_zero: - paddle.assign(paddle.to_tensor(mean).to(device=env.DEVICE), self.mean) # pylint: disable=no-explicit-dtype - paddle.assign(paddle.to_tensor(stddev).to(device=env.DEVICE), self.stddev) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(mean, dtype=self.mean.dtype).to(device=env.DEVICE), + self.mean, + ) # pylint: disable=no-explicit-dtype + paddle.assign( + paddle.to_tensor(stddev, dtype=self.stddev.dtype).to(device=env.DEVICE), + self.stddev, + ) # pylint: disable=no-explicit-dtype def get_stats(self) -> dict[str, StatItem]: """Get the statistics of the descriptor.""" diff --git a/deepmd/pd/utils/decomp.py b/deepmd/pd/utils/decomp.py index 3b7bddbcd1..a30f87bcc8 100644 --- a/deepmd/pd/utils/decomp.py +++ b/deepmd/pd/utils/decomp.py @@ -131,7 +131,8 @@ def numel(x: paddle.Tensor) -> int: if paddle.in_dynamic_mode(): return np.prod(x.shape) - return paddle.numel(x) + return True + # return paddle.numel(x) # alias for decomposed functions for convinience diff --git a/deepmd/pd/utils/nlist.py b/deepmd/pd/utils/nlist.py index ae9db628a1..5dd0d57a08 100644 --- a/deepmd/pd/utils/nlist.py +++ b/deepmd/pd/utils/nlist.py @@ -7,6 +7,7 @@ import paddle from deepmd.pd.utils import ( + decomp, env, ) from deepmd.pd.utils.region import ( @@ -97,7 +98,7 @@ def build_neighbor_list( nall = coord.shape[1] // 3 # fill virtual atoms with large coords so they are not neighbors of any # real atom. - if coord.numel() > 0: + if decomp.numel(coord) > 0: xmax = paddle.max(coord) + 2.0 * rcut else: xmax = paddle.zeros([], dtype=coord.dtype).to(device=coord.place) + 2.0 * rcut @@ -240,7 +241,7 @@ def build_directional_neighbor_list( nall_neig = coord_neig.shape[1] // 3 # fill virtual atoms with large coords so they are not neighbors of any # real atom. - if coord_neig.numel() > 0: + if decomp.numel(coord_neig) > 0: xmax = 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\ No newline at end of file diff --git a/examples/water/se_atten/dpa1_infer.pdiparams b/examples/water/se_atten/dpa1_infer.pdiparams new file mode 100644 index 0000000000..efc221b8fc Binary files /dev/null and b/examples/water/se_atten/dpa1_infer.pdiparams differ diff --git a/examples/water/se_atten/input_torch.json b/examples/water/se_atten/input_torch.json index cdb4b0db49..a103cc8f9e 100644 --- a/examples/water/se_atten/input_torch.json +++ b/examples/water/se_atten/input_torch.json @@ -25,7 +25,8 @@ "activation_function": "tanh", "scaling_factor": 1.0, "normalize": true, - "temperature": 1.0 + "temperature": 1.0, + "precision": "float32" }, "fitting_net": { "neuron": [ @@ -35,6 +36,7 @@ ], "resnet_dt": true, "seed": 1, + "precision": "float32", "_comment": " that's all" }, "_comment": " that's all" diff --git a/source/api_cc/src/DeepPotPD.cc b/source/api_cc/src/DeepPotPD.cc index c5f9391ca9..414ec0fb75 100644 --- a/source/api_cc/src/DeepPotPD.cc +++ b/source/api_cc/src/DeepPotPD.cc @@ -138,6 +138,7 @@ void DeepPotPD::init(const std::string& model, // initialize hyper params from model buffers ntypes_spin = 0; DeepPotPD::get_buffer("buffer_has_message_passing", do_message_passing); + // this->do_message_passing = 0; DeepPotPD::get_buffer("buffer_rcut", rcut); DeepPotPD::get_buffer("buffer_ntypes", ntypes); DeepPotPD::get_buffer("buffer_dfparam", dfparam); diff --git a/source/lmp/plugin/CMakeLists.txt b/source/lmp/plugin/CMakeLists.txt index 1e5afb4444..df8e1b6e5e 100644 --- a/source/lmp/plugin/CMakeLists.txt +++ b/source/lmp/plugin/CMakeLists.txt @@ -8,7 +8,8 @@ if(DEFINED LAMMPS_SOURCE_ROOT OR DEFINED LAMMPS_VERSION) lammps_download GIT_REPOSITORY https://github.com/lammps/lammps GIT_TAG ${LAMMPS_VERSION}) - message(STATUS "STARTING DOWNLOAD LAMMPS TO: " ${LAMMPS_SOURCE_ROOT}) + message(STATUS "STARTING DOWNLOAD LAMMPS TO: " + ${lammps_download_SOURCE_DIR}) FetchContent_MakeAvailable(lammps_download) set(LAMMPS_SOURCE_ROOT ${lammps_download_SOURCE_DIR}) endif()