diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index d6f784c422..76b63b2081 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: 10.0.0b1 hooks: - id: isort files: \.py$ exclude: ^source/3rdparty - repo: https://github.com/astral-sh/ruff-pre-commit # Ruff version. - rev: v0.16.0 + rev: v0.17.1 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 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/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/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 bf1c328408..c09a6c57f5 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/canonical.py b/deepmd/pt_expt/kernels/dpa4c/canonical.py index 750bb31b25..5cb21fac1c 100644 --- a/deepmd/pt_expt/kernels/dpa4c/canonical.py +++ b/deepmd/pt_expt/kernels/dpa4c/canonical.py @@ -459,13 +459,11 @@ def dpa4c_canonical_compress_energy_force( from deepmd.pt_expt.kernels.edge_force_virial import ( canonical_edge_force_virial, canonical_op_available, + 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/kernels/dpa4c/graph_compress.py b/deepmd/pt_expt/kernels/dpa4c/graph_compress.py index a7805d5c1a..7e19f3cd85 100644 --- a/deepmd/pt_expt/kernels/dpa4c/graph_compress.py +++ b/deepmd/pt_expt/kernels/dpa4c/graph_compress.py @@ -2233,13 +2233,11 @@ 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 f1e7f27c58..b53fdf3eb1 100644 --- a/deepmd/pt_expt/train/training.py +++ b/deepmd/pt_expt/train/training.py @@ -91,12 +91,10 @@ 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/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/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, )