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]>
iProzd · Jan 30, 2024 · cb4cc67 · cb4cc67
1 parent 3dd415b
commit cb4cc67
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Showing 24 changed files with 1,197 additions and 143 deletions.
diff --git a/backend/find_tensorflow.py b/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", "")
 

diff --git a/backend/read_env.py b/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,
     ]

diff --git a/deepmd/model_format/__init__.py b/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",