Merge branch 'devel' into rf_finetune

Signed-off-by: Duo <[email protected]>
deepmodeling · Jun 3, 2024 · 8270305 · 8270305
2 parents a67ef2c + f23c77e
commit 8270305
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Showing 14 changed files with 117 additions and 157 deletions.
diff --git a/.github/workflows/test_cc.yml b/.github/workflows/test_cc.yml
@@ -47,11 +47,9 @@ jobs:
         CMAKE_GENERATOR: Ninja
         CXXFLAGS: ${{ matrix.check_memleak && '-fsanitize=leak' || '' }}
     # test lammps
-    # ASE issue: https://gitlab.com/ase/ase/-/merge_requests/2843
-    # TODO: remove ase version when ase has new release
     - run: |
         export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
-        python -m uv pip install --system -e .[cpu,test,lmp] mpi4py "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
+        python -m uv pip install --system -e .[cpu,test,lmp] mpi4py
       env:
         DP_BUILD_TESTING: 1
       if: ${{ !matrix.check_memleak }}

diff --git a/.github/workflows/test_cuda.yml b/.github/workflows/test_cuda.yml
@@ -50,7 +50,7 @@ jobs:
     - run: python -m uv pip install --system "tensorflow>=2.15.0rc0" "torch>=2.2.0"
     - run: |
         export TENSORFLOW_ROOT=$(python -c 'import importlib,pathlib;print(pathlib.Path(importlib.util.find_spec("tensorflow").origin).parent)')
-        python -m uv pip install --system -v -e .[gpu,test,lmp,cu12,torch] mpi4py "ase @ https://gitlab.com/ase/ase/-/archive/8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f/ase-8c5aa5fd6448c5cfb517a014dccf2b214a9dfa8f.tar.gz"
+        python -m uv pip install --system -v -e .[gpu,test,lmp,cu12,torch] mpi4py
       env:
         DP_VARIANT: cuda
         DP_ENABLE_NATIVE_OPTIMIZATION: 1

diff --git a/deepmd/dpmodel/descriptor/dpa1.py b/deepmd/dpmodel/descriptor/dpa1.py
@@ -1,6 +1,26 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    Any,
+    Callable,
+    List,
+    Optional,
+    Tuple,
+    Union,
+)
+
 import numpy as np
 
+from deepmd.dpmodel import (
+    DEFAULT_PRECISION,
+    PRECISION_DICT,
+    NativeOP,
+)
+from deepmd.dpmodel.utils import (
+    EmbeddingNet,
+    EnvMat,
+    NetworkCollection,
+    PairExcludeMask,
+)
 from deepmd.dpmodel.utils.network import (
     LayerNorm,
     NativeLayer,
@@ -28,32 +48,6 @@
     check_version_compatibility,
 )
 
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
-from typing import (
-    Any,
-    Callable,
-    List,
-    Optional,
-    Tuple,
-    Union,
-)
-
-from deepmd.dpmodel import (
-    DEFAULT_PRECISION,
-    PRECISION_DICT,
-    NativeOP,
-)
-from deepmd.dpmodel.utils import (
-    EmbeddingNet,
-    EnvMat,
-    NetworkCollection,
-    PairExcludeMask,
-)
-
 from .base_descriptor import (
     BaseDescriptor,
 )

diff --git a/deepmd/dpmodel/descriptor/dpa2.py b/deepmd/dpmodel/descriptor/dpa2.py
@@ -1,6 +1,20 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+from typing import (
+    List,
+    Optional,
+    Tuple,
+    Union,
+)
+
 import numpy as np
 
+from deepmd.dpmodel import (
+    NativeOP,
+)
+from deepmd.dpmodel.utils import (
+    EnvMat,
+    NetworkCollection,
+)
 from deepmd.dpmodel.utils.network import (
     Identity,
     NativeLayer,
@@ -25,30 +39,10 @@
     check_version_compatibility,
 )
 
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
-from typing import (
-    List,
-    Optional,
-    Tuple,
-    Union,
-)
-
-from deepmd.dpmodel import (
-    NativeOP,
-)
-from deepmd.dpmodel.utils import (
-    EnvMat,
-    NetworkCollection,
-)
 from deepmd.utils.finetune import (
     get_index_between_two_maps,
     map_pair_exclude_types,
 )
-
 from .base_descriptor import (
     BaseDescriptor,
 )

diff --git a/deepmd/dpmodel/descriptor/repformers.py b/deepmd/dpmodel/descriptor/repformers.py
@@ -1,22 +1,4 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-import numpy as np
-
-from deepmd.dpmodel.utils.network import (
-    LayerNorm,
-    NativeLayer,
-)
-from deepmd.utils.path import (
-    DPPath,
-)
-from deepmd.utils.version import (
-    check_version_compatibility,
-)
-
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
 from typing import (
     Callable,
     List,
@@ -25,6 +7,8 @@
     Union,
 )
 
+import numpy as np
+
 from deepmd.dpmodel import (
     PRECISION_DICT,
     NativeOP,
@@ -34,8 +18,16 @@
     PairExcludeMask,
 )
 from deepmd.dpmodel.utils.network import (
+    LayerNorm,
+    NativeLayer,
     get_activation_fn,
 )
+from deepmd.utils.path import (
+    DPPath,
+)
+from deepmd.utils.version import (
+    check_version_compatibility,
+)
 
 from .descriptor import (
     DescriptorBlock,

diff --git a/deepmd/dpmodel/descriptor/se_e2_a.py b/deepmd/dpmodel/descriptor/se_e2_a.py
@@ -1,37 +1,15 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-import itertools
-
-import numpy as np
-
-from deepmd.dpmodel.utils.update_sel import (
-    UpdateSel,
-)
-from deepmd.env import (
-    GLOBAL_NP_FLOAT_PRECISION,
-)
-from deepmd.utils.data_system import (
-    DeepmdDataSystem,
-)
-from deepmd.utils.path import (
-    DPPath,
-)
-from deepmd.utils.version import (
-    check_version_compatibility,
-)
-
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
 import copy
+import itertools
 from typing import (
     Any,
     List,
     Optional,
     Tuple,
 )
 
+import numpy as np
+
 from deepmd.dpmodel import (
     DEFAULT_PRECISION,
     PRECISION_DICT,
@@ -43,6 +21,21 @@
     NetworkCollection,
     PairExcludeMask,
 )
+from deepmd.dpmodel.utils.update_sel import (
+    UpdateSel,
+)
+from deepmd.env import (
+    GLOBAL_NP_FLOAT_PRECISION,
+)
+from deepmd.utils.data_system import (
+    DeepmdDataSystem,
+)
+from deepmd.utils.path import (
+    DPPath,
+)
+from deepmd.utils.version import (
+    check_version_compatibility,
+)
 
 from .base_descriptor import (
     BaseDescriptor,

diff --git a/deepmd/dpmodel/descriptor/se_r.py b/deepmd/dpmodel/descriptor/se_r.py
@@ -1,24 +1,4 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-import numpy as np
-
-from deepmd.dpmodel.utils.update_sel import (
-    UpdateSel,
-)
-from deepmd.utils.data_system import (
-    DeepmdDataSystem,
-)
-from deepmd.utils.path import (
-    DPPath,
-)
-from deepmd.utils.version import (
-    check_version_compatibility,
-)
-
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
 import copy
 from typing import (
     Any,
@@ -27,6 +7,8 @@
     Tuple,
 )
 
+import numpy as np
+
 from deepmd.dpmodel import (
     DEFAULT_PRECISION,
     PRECISION_DICT,
@@ -38,9 +20,21 @@
     NetworkCollection,
     PairExcludeMask,
 )
+from deepmd.dpmodel.utils.update_sel import (
+    UpdateSel,
+)
 from deepmd.env import (
     GLOBAL_NP_FLOAT_PRECISION,
 )
+from deepmd.utils.data_system import (
+    DeepmdDataSystem,
+)
+from deepmd.utils.path import (
+    DPPath,
+)
+from deepmd.utils.version import (
+    check_version_compatibility,
+)
 
 from .base_descriptor import (
     BaseDescriptor,

diff --git a/deepmd/dpmodel/descriptor/se_t.py b/deepmd/dpmodel/descriptor/se_t.py
@@ -1,8 +1,25 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
+import copy
 import itertools
+from typing import (
+    List,
+    Optional,
+    Tuple,
+)
 
 import numpy as np
 
+from deepmd.dpmodel import (
+    DEFAULT_PRECISION,
+    PRECISION_DICT,
+    NativeOP,
+)
+from deepmd.dpmodel.utils import (
+    EmbeddingNet,
+    EnvMat,
+    NetworkCollection,
+    PairExcludeMask,
+)
 from deepmd.dpmodel.utils.update_sel import (
     UpdateSel,
 )
@@ -19,30 +36,6 @@
     check_version_compatibility,
 )
 
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
-import copy
-from typing import (
-    List,
-    Optional,
-    Tuple,
-)
-
-from deepmd.dpmodel import (
-    DEFAULT_PRECISION,
-    PRECISION_DICT,
-    NativeOP,
-)
-from deepmd.dpmodel.utils import (
-    EmbeddingNet,
-    EnvMat,
-    NetworkCollection,
-    PairExcludeMask,
-)
-
 from .base_descriptor import (
     BaseDescriptor,
 )

diff --git a/deepmd/dpmodel/utils/network.py b/deepmd/dpmodel/utils/network.py
@@ -17,20 +17,14 @@
 
 import numpy as np
 
-from deepmd.utils.version import (
-    check_version_compatibility,
-)
-
-try:
-    from deepmd._version import version as __version__
-except ImportError:
-    __version__ = "unknown"
-
 from deepmd.dpmodel import (
     DEFAULT_PRECISION,
     PRECISION_DICT,
     NativeOP,
 )
+from deepmd.utils.version import (
+    check_version_compatibility,
+)
 
 
 class Identity(NativeOP):

diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py
@@ -288,7 +288,7 @@ def train(FLAGS):
 
 def freeze(FLAGS):
     model = torch.jit.script(inference.Tester(FLAGS.model, head=FLAGS.head).model)
-    if '"type": "dpa2"' in model.model_def_script:
+    if '"type": "dpa2"' in model.get_model_def_script():
         extra_files = {"type": "dpa2"}
     else:
         extra_files = {"type": "else"}