From c8f2d449e6461e9a44c151fac1450119fdfbe6c9 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 2 Nov 2026 22:01:07 +0000 Subject: [PATCH 1/2] [pre-commit.ci] pre-commit autoupdate MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/PyCQA/isort: 9.0.0b1 → 10.0.0b2](https://github.com/PyCQA/isort/compare/9.0.0b1...10.0.0b2) - [github.com/astral-sh/ruff-pre-commit: v0.16.0 → v0.17.3](https://github.com/astral-sh/ruff-pre-commit/compare/v0.16.0...v0.17.3) - [github.com/pre-commit/mirrors-clang-format: v22.1.8 → v23.1.3](https://github.com/pre-commit/mirrors-clang-format/compare/v22.1.8...v23.1.3) - [github.com/scop/pre-commit-shfmt: v3.13.1-1 → v3.14.1-1](https://github.com/scop/pre-commit-shfmt/compare/v3.13.1-1...v3.14.1-1) - https://github.com/pylint-dev/pylint/: v4.0.6 → v4.1.3 --- .pre-commit-config.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d6f784c422..0c185dc326 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -23,14 +23,14 @@ repos: - id: check-toml # Python - repo: https://github.com/PyCQA/isort - rev: 9.0.0b1 + rev: 10.0.0b2 hooks: - id: isort files: \.py$ exclude: ^source/3rdparty - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.16.0 + rev: v0.17.3 hooks: - id: ruff args: ["--fix"] @@ -62,7 +62,7 @@ repos: - mdformat-gfm-alerts==2.0.0 # C++ - repo: https://github.com/pre-commit/mirrors-clang-format - rev: v22.1.8 + rev: v23.1.3 hooks: - id: clang-format exclude: ^(source/3rdparty|source/lib/src/gpu/cudart/.+\.inc|.+\.ipynb$|source/tests/infer/.+\.json$) @@ -76,7 +76,7 @@ repos: exclude: ^(source/3rdparty|\.clang-format) # Shell - repo: https://github.com/scop/pre-commit-shfmt - rev: v3.13.1-1 + rev: v3.14.1-1 hooks: - id: shfmt # CMake @@ -156,7 +156,7 @@ repos: exclude: .pre-commit-config.yaml|source/lmp # customized pylint rules - repo: https://github.com/pylint-dev/pylint/ - rev: v4.0.6 + rev: v4.1.3 hooks: - id: pylint entry: env PYTHONPATH=source/checker pylint From e6fc44a4af4a432b2ff08fda760a29589bb4e976 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 2 Nov 2026 22:03:36 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- deepmd/_vendors/ndtensorflow/linalg.py | 4 +--- deepmd/dpmodel/common.py | 4 +++- deepmd/dpmodel/utils/neighbor_graph/angles.py | 4 +++- deepmd/pd/model/network/mlp.py | 4 +--- deepmd/pd/utils/finetune.py | 4 +--- deepmd/pd/utils/utils.py | 4 +++- deepmd/pt/model/descriptor/se_a.py | 4 +++- deepmd/pt/model/descriptor/se_t.py | 4 +++- deepmd/pt/model/model/sezm_model.py | 19 +++++++++++++++---- deepmd/pt/model/network/mlp.py | 4 +--- deepmd/pt/utils/finetune.py | 4 +--- deepmd/pt_expt/common.py | 4 +++- .../pt_expt/kernels/dpa4c/graph_compress.py | 4 +--- deepmd/pt_expt/train/training.py | 4 +--- deepmd/pt_expt/utils/finetune.py | 4 +--- deepmd/pt_expt/utils/type_embed.py | 4 +++- deepmd/pt_expt/utils/vesin_neighbor_list.py | 5 ++++- deepmd/tf/env.py | 8 ++------ deepmd/tf/model/model_stat.py | 4 +--- deepmd/tf/train/trainer.py | 4 +++- deepmd/utils/data_system.py | 6 ++---- source/tests/pt_expt/model/test_unimol.py | 4 +--- 22 files changed, 57 insertions(+), 53 deletions(-) diff --git a/deepmd/_vendors/ndtensorflow/linalg.py b/deepmd/_vendors/ndtensorflow/linalg.py index 9b5c4222aa..0d6066aa69 100644 --- a/deepmd/_vendors/ndtensorflow/linalg.py +++ b/deepmd/_vendors/ndtensorflow/linalg.py @@ -24,12 +24,10 @@ finfo, matmul, matrix_transpose, -) -from ._namespace import sum as xp_sum -from ._namespace import ( tensordot, vecdot, ) +from ._namespace import sum as xp_sum EighResult = namedtuple("EighResult", ["eigenvalues", "eigenvectors"]) EigResult = namedtuple("EigResult", ["eigenvalues", "eigenvectors"]) diff --git a/deepmd/dpmodel/common.py b/deepmd/dpmodel/common.py index cf02f2d44f..78d97fc758 100644 --- a/deepmd/dpmodel/common.py +++ b/deepmd/dpmodel/common.py @@ -25,7 +25,9 @@ ) if TYPE_CHECKING: - from deepmd.dpmodel.array_api import Array + from deepmd.dpmodel.array_api import ( + Array, + ) from deepmd.env import ( GLOBAL_ENER_FLOAT_PRECISION, diff --git a/deepmd/dpmodel/utils/neighbor_graph/angles.py b/deepmd/dpmodel/utils/neighbor_graph/angles.py index d6414c19ff..fc24fe67af 100644 --- a/deepmd/dpmodel/utils/neighbor_graph/angles.py +++ b/deepmd/dpmodel/utils/neighbor_graph/angles.py @@ -17,7 +17,9 @@ import array_api_compat if TYPE_CHECKING: - from deepmd.dpmodel.array_api import Array + from deepmd.dpmodel.array_api import ( + Array, + ) import dataclasses diff --git a/deepmd/pd/model/network/mlp.py b/deepmd/pd/model/network/mlp.py index ebae333d61..8afb90d54c 100644 --- a/deepmd/pd/model/network/mlp.py +++ b/deepmd/pd/model/network/mlp.py @@ -20,13 +20,11 @@ from deepmd.dpmodel.utils import ( NativeLayer, -) -from deepmd.dpmodel.utils import NetworkCollection as DPNetworkCollection -from deepmd.dpmodel.utils import ( make_embedding_network, make_fitting_network, make_multilayer_network, ) +from deepmd.dpmodel.utils import NetworkCollection as DPNetworkCollection from deepmd.pd.model.network.init import ( PaddleGenerator, kaiming_normal_, diff --git a/deepmd/pd/utils/finetune.py b/deepmd/pd/utils/finetune.py index 3bd259cc82..ab6743f9ac 100644 --- a/deepmd/pd/utils/finetune.py +++ b/deepmd/pd/utils/finetune.py @@ -9,11 +9,9 @@ from deepmd.utils.finetune import ( FinetuneRuleItem, -) -from deepmd.utils.finetune import get_finetune_rule_single as get_finetune_rule_single -from deepmd.utils.finetune import ( get_finetune_rules_from_model_params, ) +from deepmd.utils.finetune import get_finetune_rule_single as get_finetune_rule_single __all__ = ["get_finetune_rule_single", "get_finetune_rules"] diff --git a/deepmd/pd/utils/utils.py b/deepmd/pd/utils/utils.py index 1849a4b2d4..d177422157 100644 --- a/deepmd/pd/utils/utils.py +++ b/deepmd/pd/utils/utils.py @@ -13,7 +13,9 @@ ) if TYPE_CHECKING: - from collections.abc import Generator + from collections.abc import ( + Generator, + ) from deepmd.pd.model.network.init import ( PaddleGenerator, diff --git a/deepmd/pt/model/descriptor/se_a.py b/deepmd/pt/model/descriptor/se_a.py index 0ba51a42e0..1ec083c342 100644 --- a/deepmd/pt/model/descriptor/se_a.py +++ b/deepmd/pt/model/descriptor/se_a.py @@ -50,7 +50,9 @@ Final, ) except ImportError: - from torch.jit import Final + from torch.jit import ( + Final, + ) from deepmd.dpmodel.utils import EnvMat as DPEnvMat from deepmd.pt.model.network.mlp import ( diff --git a/deepmd/pt/model/descriptor/se_t.py b/deepmd/pt/model/descriptor/se_t.py index d62a79593e..21acc08da8 100644 --- a/deepmd/pt/model/descriptor/se_t.py +++ b/deepmd/pt/model/descriptor/se_t.py @@ -50,7 +50,9 @@ Final, ) except ImportError: - from torch.jit import Final + from torch.jit import ( + Final, + ) from deepmd.dpmodel.utils import EnvMat as DPEnvMat from deepmd.pt.model.network.mlp import ( diff --git a/deepmd/pt/model/model/sezm_model.py b/deepmd/pt/model/model/sezm_model.py index a18b82cd94..50ecf8e034 100644 --- a/deepmd/pt/model/model/sezm_model.py +++ b/deepmd/pt/model/model/sezm_model.py @@ -471,11 +471,22 @@ ) if TYPE_CHECKING: - from collections.abc import Generator + from collections.abc import ( + Generator, + ) - from jaxtyping import Float, Int - from torch import Tensor - from deepmd.dpmodel.utils.neighbor_list import EdgeNeighborList, NeighborList + from jaxtyping import ( + Float, + Int, + ) + from torch import ( + Tensor, + ) + + from deepmd.dpmodel.utils.neighbor_list import ( + EdgeNeighborList, + NeighborList, + ) from deepmd.dpmodel.atomic_model.inner_potential import ( InnerPotential as InnerPotentialDP, diff --git a/deepmd/pt/model/network/mlp.py b/deepmd/pt/model/network/mlp.py index 13ea438f4f..14b9b0db73 100644 --- a/deepmd/pt/model/network/mlp.py +++ b/deepmd/pt/model/network/mlp.py @@ -17,13 +17,11 @@ from deepmd.dpmodel.utils import ( NativeLayer, -) -from deepmd.dpmodel.utils import NetworkCollection as DPNetworkCollection -from deepmd.dpmodel.utils import ( make_embedding_network, make_fitting_network, make_multilayer_network, ) +from deepmd.dpmodel.utils import NetworkCollection as DPNetworkCollection from deepmd.pt.model.network.init import ( kaiming_normal_, normal_, diff --git a/deepmd/pt/utils/finetune.py b/deepmd/pt/utils/finetune.py index ad918701da..092e9f0886 100644 --- a/deepmd/pt/utils/finetune.py +++ b/deepmd/pt/utils/finetune.py @@ -12,11 +12,9 @@ ) from deepmd.utils.finetune import ( FinetuneRuleItem, -) -from deepmd.utils.finetune import get_finetune_rule_single as get_finetune_rule_single -from deepmd.utils.finetune import ( get_finetune_rules_from_model_params, ) +from deepmd.utils.finetune import get_finetune_rule_single as get_finetune_rule_single __all__ = ["get_finetune_rule_single", "get_finetune_rules"] diff --git a/deepmd/pt_expt/common.py b/deepmd/pt_expt/common.py index b91c24d448..7e7acb77b5 100644 --- a/deepmd/pt_expt/common.py +++ b/deepmd/pt_expt/common.py @@ -628,7 +628,9 @@ def _ensure_registrations() -> None: converters are registered before any descriptors/fittings try to use them. """ # Import triggers registration of NetworkCollection, ExcludeMask, EnvMat - from deepmd.pt_expt import utils # noqa: F401 + from deepmd.pt_expt import ( # noqa: F401 + utils, + ) _ensure_registrations() diff --git a/deepmd/pt_expt/kernels/dpa4c/graph_compress.py b/deepmd/pt_expt/kernels/dpa4c/graph_compress.py index 8e9532280b..c3e52d9dc4 100644 --- a/deepmd/pt_expt/kernels/dpa4c/graph_compress.py +++ b/deepmd/pt_expt/kernels/dpa4c/graph_compress.py @@ -2533,13 +2533,11 @@ def dpa4c_graph_compress_energy_force( """ from deepmd.pt_expt.kernels.edge_force_virial import ( edge_force_virial, + frame_scalar_sum, ) from deepmd.pt_expt.kernels.edge_force_virial import ( ensure_registered as ensure_force_registered, ) - from deepmd.pt_expt.kernels.edge_force_virial import ( - frame_scalar_sum, - ) from deepmd.pt_expt.kernels.graph_fitting import ( ensure_registered as ensure_fitting_registered, ) diff --git a/deepmd/pt_expt/train/training.py b/deepmd/pt_expt/train/training.py index 051701dc96..dae2347a54 100644 --- a/deepmd/pt_expt/train/training.py +++ b/deepmd/pt_expt/train/training.py @@ -100,12 +100,10 @@ apply_global_compile_patches, build_inductor_compile_options, check_compile_torch_version, + relax_views_to_reshapes, ) from deepmd.pt.utils.compile_compat import next_safe_prime as _next_safe_prime from deepmd.pt.utils.compile_compat import rebuild_graph_module as _rebuild_graph_module -from deepmd.pt.utils.compile_compat import ( - relax_views_to_reshapes, -) from deepmd.pt.utils.compile_compat import ( strip_saved_tensor_detach as _strip_saved_tensor_detach, ) diff --git a/deepmd/pt_expt/utils/finetune.py b/deepmd/pt_expt/utils/finetune.py index c44de996dc..b91ebef354 100644 --- a/deepmd/pt_expt/utils/finetune.py +++ b/deepmd/pt_expt/utils/finetune.py @@ -15,11 +15,9 @@ ) from deepmd.utils.finetune import ( FinetuneRuleItem, -) -from deepmd.utils.finetune import get_finetune_rule_single as get_finetune_rule_single -from deepmd.utils.finetune import ( get_finetune_rules_from_model_params, ) +from deepmd.utils.finetune import get_finetune_rule_single as get_finetune_rule_single __all__ = ["get_finetune_rule_single", "get_finetune_rules"] diff --git a/deepmd/pt_expt/utils/type_embed.py b/deepmd/pt_expt/utils/type_embed.py index da4cf09028..a33e01de59 100644 --- a/deepmd/pt_expt/utils/type_embed.py +++ b/deepmd/pt_expt/utils/type_embed.py @@ -12,7 +12,9 @@ ) # Import network to ensure EmbeddingNet is registered before TypeEmbedNet is used -from deepmd.pt_expt.utils import network # noqa: F401 +from deepmd.pt_expt.utils import ( # noqa: F401 + network, +) class TypeEmbedNet(TypeEmbedNetDP, torch.nn.Module): diff --git a/deepmd/pt_expt/utils/vesin_neighbor_list.py b/deepmd/pt_expt/utils/vesin_neighbor_list.py index a2d67b5754..0d1fed1ecb 100644 --- a/deepmd/pt_expt/utils/vesin_neighbor_list.py +++ b/deepmd/pt_expt/utils/vesin_neighbor_list.py @@ -31,7 +31,10 @@ ) if TYPE_CHECKING: - from deepmd.dpmodel.utils.exclude_mask import PairExcludeMask + from deepmd.dpmodel.utils.exclude_mask import ( + PairExcludeMask, + ) + from deepmd.pt_expt.utils.edge_schema import ( edge_schema_from_ij_shifts, merge_frame_edge_schemas, diff --git a/deepmd/tf/env.py b/deepmd/tf/env.py index 1fd08ecdf7..5d915abb50 100644 --- a/deepmd/tf/env.py +++ b/deepmd/tf/env.py @@ -27,15 +27,11 @@ GLOBAL_NP_FLOAT_PRECISION, SHARED_LIB_DIR, SHARED_LIB_MODULE, -) -from deepmd.env import get_default_nthreads as get_tf_default_nthreads -from deepmd.env import ( global_float_prec, -) -from deepmd.env import set_default_nthreads as set_tf_default_nthreads -from deepmd.env import ( set_env_if_empty, ) +from deepmd.env import get_default_nthreads as get_tf_default_nthreads +from deepmd.env import set_default_nthreads as set_tf_default_nthreads if TYPE_CHECKING: from types import ( diff --git a/deepmd/tf/model/model_stat.py b/deepmd/tf/model/model_stat.py index 1b0e8ab3a1..102d93f906 100644 --- a/deepmd/tf/model/model_stat.py +++ b/deepmd/tf/model/model_stat.py @@ -3,11 +3,9 @@ from deepmd.utils.model_stat import ( _make_all_stat_ref, -) -from deepmd.utils.model_stat import collect_batches as make_stat_input -from deepmd.utils.model_stat import ( merge_sys_stat, ) +from deepmd.utils.model_stat import collect_batches as make_stat_input __all__ = [ "_make_all_stat_ref", # used by tests diff --git a/deepmd/tf/train/trainer.py b/deepmd/tf/train/trainer.py index 8f4f840a12..989e9054b4 100644 --- a/deepmd/tf/train/trainer.py +++ b/deepmd/tf/train/trainer.py @@ -11,7 +11,9 @@ ) if TYPE_CHECKING: - from typing import TextIO + from typing import ( + TextIO, + ) import google.protobuf.message import numpy as np diff --git a/deepmd/utils/data_system.py b/deepmd/utils/data_system.py index 5fbe657150..63bbbe4fd3 100644 --- a/deepmd/utils/data_system.py +++ b/deepmd/utils/data_system.py @@ -40,13 +40,11 @@ from deepmd.utils.data_path import process_systems as process_systems from deepmd.utils.data_sampling import ( data_child_seeds, -) -from deepmd.utils.data_sampling import prob_sys_size_ext as prob_sys_size_ext -from deepmd.utils.data_sampling import process_sys_probs as process_sys_probs -from deepmd.utils.data_sampling import ( system_probabilities, uniform_sampling_weights, ) +from deepmd.utils.data_sampling import prob_sys_size_ext as prob_sys_size_ext +from deepmd.utils.data_sampling import process_sys_probs as process_sys_probs from deepmd.utils.out_stat import ( compute_stats_from_redu, ) diff --git a/source/tests/pt_expt/model/test_unimol.py b/source/tests/pt_expt/model/test_unimol.py index 8ca7052efb..75473dd065 100644 --- a/source/tests/pt_expt/model/test_unimol.py +++ b/source/tests/pt_expt/model/test_unimol.py @@ -17,11 +17,9 @@ from deepmd.dpmodel.descriptor.unimol import ( UNIMOL_ELEMENTS, -) -from deepmd.dpmodel.descriptor.unimol import DescrptUniMol as DescrptUniMolDP -from deepmd.dpmodel.descriptor.unimol import ( unimol_vocabulary, ) +from deepmd.dpmodel.descriptor.unimol import DescrptUniMol as DescrptUniMolDP from deepmd.dpmodel.fitting.unimol_pretrain import ( UniMolPretrainFitting as UniMolPretrainFittingDP, )