breaking: move deepmd to deepmd.tf (#3177)

Signed-off-by: Jinzhe Zeng <[email protected]>

backend/read_env.py

@@ -78,7 +78,7 @@ def get_argument_from_env() -> Tuple[str, list, list, dict, str]:
         cmake_args.append(f"-DLAMMPS_VERSION={dp_lammps_version}")
     if dp_ipi == "1":
         cmake_args.append("-DENABLE_IPI:BOOL=TRUE")
-        extra_scripts["dp_ipi"] = "deepmd.entrypoints.ipi:dp_ipi"
+        extra_scripts["dp_ipi"] = "deepmd.tf.entrypoints.ipi:dp_ipi"
 
     tf_install_dir, _ = find_tensorflow()
     tf_version = get_tf_version(tf_install_dir)

deepmd/__init__.py

@@ -1,61 +1,11 @@
 # SPDX-License-Identifier: LGPL-3.0-or-later
-"""Root of the deepmd package, exposes all public classes and submodules."""
-
-try:
-    from importlib import (
-        metadata,
-    )
-except ImportError:  # for Python<3.8
-    import importlib_metadata as metadata
-
-import deepmd.utils.network as network
-
-from . import (
-    cluster,
-    descriptor,
-    fit,
-    loss,
-    nvnmd,
-    utils,
-)
-from .env import (
-    set_mkl,
-)
-from .infer import (
-    DeepEval,
-    DeepPotential,
-)
-from .infer.data_modifier import (
-    DipoleChargeModifier,
-)
-
-set_mkl()
-
 try:
     from deepmd_utils._version import version as __version__
 except ImportError:
     from .__about__ import (
         __version__,
     )
 
-# load third-party plugins
-try:
-    eps = metadata.entry_points(group="deepmd")
-except TypeError:
-    eps = metadata.entry_points().get("deepmd", [])
-for ep in eps:
-    ep.load()
-
 __all__ = [
     "__version__",
-    "descriptor",
-    "fit",
-    "loss",
-    "utils",
-    "cluster",
-    "network",
-    "DeepEval",
-    "DeepPotential",
-    "DipoleChargeModifier",
-    "nvnmd",
 ]

deepmd/tf/__init__.py

@@ -0,0 +1,61 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
+"""Root of the deepmd package, exposes all public classes and submodules."""
+
+try:
+    from importlib import (
+        metadata,
+    )
+except ImportError:  # for Python<3.8
+    import importlib_metadata as metadata
+
+import deepmd.tf.utils.network as network
+
+from . import (
+    cluster,
+    descriptor,
+    fit,
+    loss,
+    nvnmd,
+    utils,
+)
+from .env import (
+    set_mkl,
+)
+from .infer import (
+    DeepEval,
+    DeepPotential,
+)
+from .infer.data_modifier import (
+    DipoleChargeModifier,
+)
+
+set_mkl()
+
+try:
+    from deepmd_utils._version import version as __version__
+except ImportError:
+    from .__about__ import (
+        __version__,
+    )
+
+# load third-party plugins
+try:
+    eps = metadata.entry_points(group="deepmd")
+except TypeError:
+    eps = metadata.entry_points().get("deepmd", [])
+for ep in eps:
+    ep.load()
+
+__all__ = [
+    "__version__",
+    "descriptor",
+    "fit",
+    "loss",
+    "utils",
+    "cluster",
+    "network",
+    "DeepEval",
+    "DeepPotential",
+    "DipoleChargeModifier",
+    "nvnmd",
+]

deepmd/cluster/local.py → deepmd/tf/cluster/local.py

@@ -10,7 +10,7 @@
     Tuple,
 )
 
-from deepmd.env import (
+from deepmd.tf.env import (
     tf,
 )
 

deepmd/cluster/slurm.py → deepmd/tf/cluster/slurm.py

@@ -15,7 +15,7 @@
 
 import hostlist
 
-from deepmd.cluster import (
+from deepmd.tf.cluster import (
     local,
 )
 

deepmd/common.py → deepmd/tf/common.py

@@ -17,7 +17,7 @@
     tensor_util,
 )
 
-from deepmd.env import (
+from deepmd.tf.env import (
     GLOBAL_TF_FLOAT_PRECISION,
     op_module,
     tf,

deepmd/descriptor/descriptor.py → deepmd/tf/descriptor/descriptor.py

@@ -13,11 +13,11 @@
 
 import numpy as np
 
-from deepmd.env import (
+from deepmd.tf.env import (
     GLOBAL_TF_FLOAT_PRECISION,
     tf,
 )
-from deepmd.utils import (
+from deepmd.tf.utils import (
     Plugin,
     PluginVariant,
 )
@@ -34,7 +34,7 @@ class Descriptor(PluginVariant):
     --------
     >>> descript = Descriptor(type="se_e2_a", rcut=6., rcut_smth=0.5, sel=[50])
     >>> type(descript)
-    <class 'deepmd.descriptor.se_a.DescrptSeA'>
+    <class 'deepmd.tf.descriptor.se_a.DescrptSeA'>
 
     Notes
     -----
@@ -174,18 +174,18 @@ def compute_input_stats(
         ----------
         data_coord : list[np.ndarray]
             The coordinates. Can be generated by
-            :meth:`deepmd.model.model_stat.make_stat_input`
+            :meth:`deepmd.tf.model.model_stat.make_stat_input`
         data_box : list[np.ndarray]
             The box. Can be generated by
-            :meth:`deepmd.model.model_stat.make_stat_input`
+            :meth:`deepmd.tf.model.model_stat.make_stat_input`
         data_atype : list[np.ndarray]
-            The atom types. Can be generated by :meth:`deepmd.model.model_stat.make_stat_input`
+            The atom types. Can be generated by :meth:`deepmd.tf.model.model_stat.make_stat_input`
         natoms_vec : list[np.ndarray]
             The vector for the number of atoms of the system and different types of
-            atoms. Can be generated by :meth:`deepmd.model.model_stat.make_stat_input`
+            atoms. Can be generated by :meth:`deepmd.tf.model.model_stat.make_stat_input`
         mesh : list[np.ndarray]
             The mesh for neighbor searching. Can be generated by
-            :meth:`deepmd.model.model_stat.make_stat_input`
+            :meth:`deepmd.tf.model.model_stat.make_stat_input`
         input_dict : dict[str, list[np.ndarray]]
             Dictionary for additional input
         **kwargs

deepmd/descriptor/hybrid.py → deepmd/tf/descriptor/hybrid.py

@@ -7,20 +7,20 @@
 
 import numpy as np
 
-from deepmd.env import (
+from deepmd.tf.env import (
     GLOBAL_TF_FLOAT_PRECISION,
     tf,
 )
-from deepmd.utils.spin import (
+from deepmd.tf.utils.spin import (
     Spin,
 )
 
-# from deepmd.descriptor import DescrptLocFrame
-# from deepmd.descriptor import DescrptSeA
-# from deepmd.descriptor import DescrptSeT
-# from deepmd.descriptor import DescrptSeAEbd
-# from deepmd.descriptor import DescrptSeAEf
-# from deepmd.descriptor import DescrptSeR
+# from deepmd.tf.descriptor import DescrptLocFrame
+# from deepmd.tf.descriptor import DescrptSeA
+# from deepmd.tf.descriptor import DescrptSeT
+# from deepmd.tf.descriptor import DescrptSeAEbd
+# from deepmd.tf.descriptor import DescrptSeAEf
+# from deepmd.tf.descriptor import DescrptSeR
 from .descriptor import (
     Descriptor,
 )
@@ -146,15 +146,15 @@ def compute_input_stats(
         Parameters
         ----------
         data_coord
-            The coordinates. Can be generated by deepmd.model.make_stat_input
+            The coordinates. Can be generated by deepmd.tf.model.make_stat_input
         data_box
-            The box. Can be generated by deepmd.model.make_stat_input
+            The box. Can be generated by deepmd.tf.model.make_stat_input
         data_atype
-            The atom types. Can be generated by deepmd.model.make_stat_input
+            The atom types. Can be generated by deepmd.tf.model.make_stat_input
         natoms_vec
-            The vector for the number of atoms of the system and different types of atoms. Can be generated by deepmd.model.make_stat_input
+            The vector for the number of atoms of the system and different types of atoms. Can be generated by deepmd.tf.model.make_stat_input
         mesh
-            The mesh for neighbor searching. Can be generated by deepmd.model.make_stat_input
+            The mesh for neighbor searching. Can be generated by deepmd.tf.model.make_stat_input
         input_dict
             Dictionary for additional input
         mixed_type

deepmd/descriptor/loc_frame.py → deepmd/tf/descriptor/loc_frame.py

@@ -7,17 +7,17 @@
 
 import numpy as np
 
-from deepmd.env import (
+from deepmd.tf.env import (
     GLOBAL_NP_FLOAT_PRECISION,
     GLOBAL_TF_FLOAT_PRECISION,
     default_tf_session_config,
     op_module,
     tf,
 )
-from deepmd.utils.graph import (
+from deepmd.tf.utils.graph import (
     get_tensor_by_name_from_graph,
 )
-from deepmd.utils.sess import (
+from deepmd.tf.utils.sess import (
     run_sess,
 )
 
@@ -168,15 +168,15 @@ def compute_input_stats(
         Parameters
         ----------
         data_coord
-            The coordinates. Can be generated by deepmd.model.make_stat_input
+            The coordinates. Can be generated by deepmd.tf.model.make_stat_input
         data_box
-            The box. Can be generated by deepmd.model.make_stat_input
+            The box. Can be generated by deepmd.tf.model.make_stat_input
         data_atype
-            The atom types. Can be generated by deepmd.model.make_stat_input
+            The atom types. Can be generated by deepmd.tf.model.make_stat_input
         natoms_vec
-            The vector for the number of atoms of the system and different types of atoms. Can be generated by deepmd.model.make_stat_input
+            The vector for the number of atoms of the system and different types of atoms. Can be generated by deepmd.tf.model.make_stat_input
         mesh
-            The mesh for neighbor searching. Can be generated by deepmd.model.make_stat_input
+            The mesh for neighbor searching. Can be generated by deepmd.tf.model.make_stat_input
         input_dict
             Dictionary for additional input
         **kwargs

deepmd/descriptor/se.py → deepmd/tf/descriptor/se.py

@@ -3,10 +3,10 @@
     Tuple,
 )
 
-from deepmd.env import (
+from deepmd.tf.env import (
     tf,
 )
-from deepmd.utils.graph import (
+from deepmd.tf.utils.graph import (
     get_embedding_net_variables_from_graph_def,
     get_tensor_by_name_from_graph,
 )
@@ -22,7 +22,7 @@ class DescrptSe(Descriptor):
     Notes
     -----
     All of these descriptors have an environmental matrix and an
-    embedding network (:meth:`deepmd.utils.network.embedding_net`), so
+    embedding network (:meth:`deepmd.tf.utils.network.embedding_net`), so
     they can share some similiar methods without defining them twice.
 
     Attributes
@@ -153,7 +153,7 @@ def update_sel(cls, global_jdata: dict, local_jdata: dict):
         local_jdata : dict
             The local data refer to the current class
         """
-        from deepmd.entrypoints.train import (
+        from deepmd.tf.entrypoints.train import (
             update_one_sel,
         )