Devel update (#30)

* throw errors when PyTorch CXX11 ABI is different from TensorFlow (deepmodeling#3201)

If so, throw the following error:
```
-- PyTorch CXX11 ABI: 0
CMake Error at CMakeLists.txt:162 (message):
  PyTorch CXX11 ABI mismatch TensorFlow: 0 != 1
```

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

* allow disabling TensorFlow backend during Python installation (deepmodeling#3200)

Fix deepmodeling#3120.

One can disable building the TensorFlow backend during `pip install` by
setting `DP_ENABLE_TENSORFLOW=0`.

---------

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

* breaking: pt: add dp model format and refactor pt impl for the fitting net. (deepmodeling#3199)

- add dp model format (backend independent definition) for the fitting
- refactor torch support, compatible with dp model format
- fix mlp issue: the idt should only be used when a skip connection is
available.
- add tools `to_numpy_array` and `to_torch_tensor`.

---------

Co-authored-by: Han Wang <[email protected]>

* remove duplicated fitting output check. fix codeql (deepmodeling#3202)

Co-authored-by: Han Wang <[email protected]>

---------

Signed-off-by: Jinzhe Zeng <[email protected]>
Co-authored-by: Jinzhe Zeng <[email protected]>
Co-authored-by: Han Wang <[email protected]>
Co-authored-by: Han Wang <[email protected]>

Author: 4 people

backend/find_tensorflow.py

@@ -127,6 +127,12 @@ def get_tf_requirement(tf_version: str = "") -> dict:
     dict
         TensorFlow requirement, including cpu and gpu.
     """
+    if tf_version is None:
+        return {
+            "cpu": [],
+            "gpu": [],
+            "mpi": [],
+        }
     if tf_version == "":
         tf_version = os.environ.get("TENSORFLOW_VERSION", "")
 

backend/read_env.py

@@ -80,16 +80,26 @@ def get_argument_from_env() -> Tuple[str, list, list, dict, str]:
         cmake_args.append("-DENABLE_IPI:BOOL=TRUE")
         extra_scripts["dp_ipi"] = "deepmd.tf.entrypoints.ipi:dp_ipi"
 
-    tf_install_dir, _ = find_tensorflow()
-    tf_version = get_tf_version(tf_install_dir)
-    if tf_version == "" or Version(tf_version) >= Version("2.12"):
-        find_libpython_requires = []
+    if os.environ.get("DP_ENABLE_TENSORFLOW", "1") == "1":
+        tf_install_dir, _ = find_tensorflow()
+        tf_version = get_tf_version(tf_install_dir)
+        if tf_version == "" or Version(tf_version) >= Version("2.12"):
+            find_libpython_requires = []
+        else:
+            find_libpython_requires = ["find_libpython"]
+        cmake_args.extend(
+            [
+                "-DENABLE_TENSORFLOW=ON",
+                f"-DTENSORFLOW_VERSION={tf_version}",
+                f"-DTENSORFLOW_ROOT:PATH={tf_install_dir}",
+            ]
+        )
     else:
-        find_libpython_requires = ["find_libpython"]
-    cmake_args.append(f"-DTENSORFLOW_VERSION={tf_version}")
+        find_libpython_requires = []
+        cmake_args.append("-DENABLE_TENSORFLOW=OFF")
+        tf_version = None
 
     cmake_args = [
-        f"-DTENSORFLOW_ROOT:PATH={tf_install_dir}",
         "-DBUILD_PY_IF:BOOL=TRUE",
         *cmake_args,
     ]

deepmd/model_format/__init__.py

@@ -7,6 +7,9 @@
 from .env_mat import (
     EnvMat,
 )
+from .fitting import (
+    InvarFitting,
+)
 from .network import (
     EmbeddingNet,
     FittingNet,
@@ -34,6 +37,7 @@
 )
 
 __all__ = [
+    "InvarFitting",
     "DescrptSeA",
     "EnvMat",
     "make_multilayer_network",