diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml index 768590980f..b7fd9c6bb4 100644 --- a/.github/workflows/test_cc.yml +++ b/.github/workflows/test_cc.yml @@ -27,7 +27,13 @@ jobs: mpi: mpich - uses: lukka/get-cmake@latest - run: python -m pip install uv - - run: source/install/uv_with_retry.sh pip install --system tensorflow + - name: Install Python dependencies + run: | + source/install/uv_with_retry.sh pip install --system tensorflow-cpu + export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') + source/install/uv_with_retry.sh pip install --system -e .[cpu,test,lmp,jax] mpi4py + - name: Convert models + run: source/tests/infer/convert-models.sh - name: Download libtorch run: | wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.1.2%2Bcpu.zip -O libtorch.zip @@ -47,12 +53,6 @@ jobs: CMAKE_GENERATOR: Ninja CXXFLAGS: ${{ matrix.check_memleak && '-fsanitize=leak' || '' }} # test lammps - - run: | - export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)') - source/install/uv_with_retry.sh pip install --system -e .[cpu,test,lmp] mpi4py - env: - DP_BUILD_TESTING: 1 - if: ${{ !matrix.check_memleak }} - run: pytest --cov=deepmd source/lmp/tests env: OMP_NUM_THREADS: 1 diff --git a/.github/workflows/test_cuda.yml b/.github/workflows/test_cuda.yml index 996a1bcff0..04b8a1ae1e 100644 --- a/.github/workflows/test_cuda.yml +++ b/.github/workflows/test_cuda.yml @@ -63,6 +63,8 @@ jobs: CUDA_VISIBLE_DEVICES: 0 # See https://jax.readthedocs.io/en/latest/gpu_memory_allocation.html XLA_PYTHON_CLIENT_PREALLOCATE: false + - name: Convert models + run: source/tests/infer/convert-models.sh - name: Download libtorch run: | wget https://download.pytorch.org/libtorch/cu124/libtorch-cxx11-abi-shared-with-deps-2.5.0%2Bcu124.zip -O libtorch.zip diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 4e6c67a7bd..ae1a0c186f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -15,9 +15,7 @@ repos: exclude: | (?x)^( source/tests/infer/dipolecharge_e.pbtxt| - source/tests/infer/deeppolar_new.pbtxt| - source/tests/infer/deeppot_dpa.savedmodel/saved_model.pb| - source/tests/infer/deeppot_sea.savedmodel/saved_model.pb + source/tests/infer/deeppolar_new.pbtxt )$ - id: check-merge-conflict - id: check-symlinks diff --git a/deepmd/pt/infer/inference.py b/deepmd/pt/infer/inference.py index b3d120cbc4..b3ee8ccdef 100644 --- a/deepmd/pt/infer/inference.py +++ b/deepmd/pt/infer/inference.py @@ -62,4 +62,4 @@ def __init__( self.wrapper = ModelWrapper(self.model) # inference only if JIT: self.wrapper = torch.jit.script(self.wrapper) - self.wrapper.load_state_dict(state_dict) + self.wrapper.load_state_dict(state_dict, strict=False) diff --git a/deepmd/pt/utils/serialization.py b/deepmd/pt/utils/serialization.py index 5d3b02482a..c988b99d77 100644 --- a/deepmd/pt/utils/serialization.py +++ b/deepmd/pt/utils/serialization.py @@ -34,7 +34,7 @@ def serialize_from_file(model_file: str) -> dict: saved_model = torch.jit.load(model_file, map_location="cpu") model_def_script = json.loads(saved_model.model_def_script) model = get_model(model_def_script) - model.load_state_dict(saved_model.state_dict()) + model.load_state_dict(saved_model.state_dict(), strict=False) elif model_file.endswith(".pt"): state_dict = torch.load(model_file, map_location="cpu", weights_only=True) if "model" in state_dict: diff --git a/examples/water/dpa2/frozen_model.pth b/examples/water/dpa2/frozen_model.pth new file mode 100644 index 0000000000..e2b26abf9f Binary files /dev/null and b/examples/water/dpa2/frozen_model.pth differ diff --git a/source/api_cc/tests/test_deeppot_jax.cc b/source/api_cc/tests/test_deeppot_jax.cc index e7095bee5e..439a271015 100644 --- a/source/api_cc/tests/test_deeppot_jax.cc +++ b/source/api_cc/tests/test_deeppot_jax.cc @@ -71,8 +71,7 @@ class TestInferDeepPotAJAX : public ::testing::Test { void SetUp() override { std::string file_name = "../../tests/infer/deeppot_sea.savedmodel"; - // the model is generated for the CPU, so always use the CPU - dp.init(file_name, -1); + dp.init(file_name); natoms = expected_e.size(); EXPECT_EQ(natoms * 3, expected_f.size()); diff --git a/source/lmp/tests/test_lammps_dpa_jax.py b/source/lmp/tests/test_lammps_dpa_jax.py index cd295e19f9..10428b2374 100644 --- a/source/lmp/tests/test_lammps_dpa_jax.py +++ b/source/lmp/tests/test_lammps_dpa_jax.py @@ -19,12 +19,6 @@ write_lmp_data, ) -if os.environ.get("CUDA_VISIBLE_DEVICES", "") != "": - pytest.skip( - reason="The model is generated with CPU", - allow_module_level=True, - ) - pbtxt_file2 = ( Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot-1.pbtxt" ) diff --git a/source/lmp/tests/test_lammps_jax.py b/source/lmp/tests/test_lammps_jax.py index 51693d0ad8..6d67cd3203 100644 --- a/source/lmp/tests/test_lammps_jax.py +++ b/source/lmp/tests/test_lammps_jax.py @@ -19,12 +19,6 @@ write_lmp_data, ) -if os.environ.get("CUDA_VISIBLE_DEVICES", "") != "": - pytest.skip( - reason="The model is generated with CPU", - allow_module_level=True, - ) - pbtxt_file2 = ( Path(__file__).parent.parent.parent / "tests" / "infer" / "deeppot-1.pbtxt" ) diff --git a/source/tests/infer/convert-models.sh b/source/tests/infer/convert-models.sh new file mode 100755 index 0000000000..f1e4fdff31 --- /dev/null +++ b/source/tests/infer/convert-models.sh @@ -0,0 +1,6 @@ +#!/bin/bash + +set -ev + +dp convert-backend deeppot_sea.yaml deeppot_sea.savedmodel +dp convert-backend deeppot_dpa.yaml deeppot_dpa.savedmodel diff --git a/source/tests/infer/deeppot_dpa.savedmodel/fingerprint.pb b/source/tests/infer/deeppot_dpa.savedmodel/fingerprint.pb deleted file mode 100644 index 7ca94cc58a..0000000000 --- a/source/tests/infer/deeppot_dpa.savedmodel/fingerprint.pb +++ /dev/null @@ -1 +0,0 @@ -дt俖ў ǰͽ(щn2 \ No newline at end of file diff --git a/source/tests/infer/deeppot_dpa.savedmodel/saved_model.pb b/source/tests/infer/deeppot_dpa.savedmodel/saved_model.pb deleted file mode 100644 index 403938ea12..0000000000 Binary files a/source/tests/infer/deeppot_dpa.savedmodel/saved_model.pb and /dev/null differ diff --git a/source/tests/infer/deeppot_dpa.savedmodel/variables/variables.data-00000-of-00001 b/source/tests/infer/deeppot_dpa.savedmodel/variables/variables.data-00000-of-00001 deleted file mode 100644 index 2d77eea192..0000000000 Binary files a/source/tests/infer/deeppot_dpa.savedmodel/variables/variables.data-00000-of-00001 and /dev/null differ diff --git a/source/tests/infer/deeppot_dpa.savedmodel/variables/variables.index b/source/tests/infer/deeppot_dpa.savedmodel/variables/variables.index deleted file mode 100644 index 3e023df167..0000000000 Binary files a/source/tests/infer/deeppot_dpa.savedmodel/variables/variables.index and /dev/null differ diff --git a/source/tests/infer/deeppot_dpa.yaml b/source/tests/infer/deeppot_dpa.yaml new file mode 100644 index 0000000000..29cf7c7b5d --- /dev/null +++ b/source/tests/infer/deeppot_dpa.yaml @@ -0,0 +1,5520 @@ +"@variables": {} +backend: PyTorch +model: + "@class": Model + "@variables": + out_bias: + "@class": np.ndarray + "@is_variable": true + "@version": 1 + dtype: float64 + value: + - 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