update reprod water_se2_a code

.pre-commit-config.yaml

@@ -1,67 +1,49 @@
-# See https://pre-commit.com for more information
-# See https://pre-commit.com/hooks.html for more hooks
 repos:
--   repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.4.0
-    hooks:
-    -   id: trailing-whitespace
-        exclude: "^.+\\.pbtxt$"
-    -   id: end-of-file-fixer
-        exclude: "^.+\\.pbtxt$"
-    -   id: check-yaml
-    #-   id: check-json
-    -   id: check-added-large-files
-    -   id: check-merge-conflict
-    -   id: check-symlinks
-    -   id: check-toml
-# Python
--   repo: https://github.com/psf/black
-    rev: 23.3.0
-    hooks:
-    -   id: black-jupyter
--   repo: https://github.com/PyCQA/isort
-    rev: 5.12.0
-    hooks:
-    - id: isort
-      files: \.py$
--   repo: https://github.com/charliermarsh/ruff-pre-commit
-    # Ruff version.
-    rev: v0.0.269
-    hooks:
-    - id: ruff
-      args: ["--fix"]
-# numpydoc
--   repo: https://github.com/Carreau/velin
-    rev: 0.0.12
-    hooks:
-    - id: velin
-      args: ["--write"]
-# Python inside docs
--   repo: https://github.com/asottile/blacken-docs
-    rev: 1.13.0
-    hooks:
-    -   id: blacken-docs
-# C++
--   repo: https://github.com/pre-commit/mirrors-clang-format
-    rev: v16.0.4
-    hooks:
-    -   id: clang-format
-        exclude: ^source/3rdparty|source/lib/src/cuda/cudart/.+\.inc
-# CSS
--   repo: https://github.com/pre-commit/mirrors-csslint
-    rev: v1.0.5
-    hooks:
-    -   id: csslint
-# Shell
-- repo: https://github.com/scop/pre-commit-shfmt
-  rev: v3.6.0-2
-  hooks:
-    - id: shfmt
-# CMake
-- repo: https://github.com/cheshirekow/cmake-format-precommit
-  rev: v0.6.13
-  hooks:
-    - id: cmake-format
-    #- id: cmake-lint
-ci:
-  autoupdate_branch: devel
+  - repo: https://github.com/PyCQA/isort
+    rev: 5.11.5
+    hooks:
+      - id: isort
+        args: ["--multi-line=7", "--sl"]
+
+  - repo: https://github.com/psf/black
+    rev: 22.3.0
+    hooks:
+      - id: black
+
+#   - repo: https://github.com/charliermarsh/ruff-pre-commit
+#     rev: 'v0.0.272'
+#     hooks:
+#       - id: ruff
+
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: a11d9314b22d8f8c7556443875b731ef05965464
+    hooks:
+      - id: check-merge-conflict
+      - id: check-symlinks
+      - id: detect-private-key
+        files: (?!.*paddle)^.*$
+      - id: end-of-file-fixer
+        files: \.md$
+      - id: trailing-whitespace
+        files: \.md$
+
+  - repo: https://github.com/Lucas-C/pre-commit-hooks
+    rev: v1.0.1
+    hooks:
+      - id: forbid-crlf
+        files: \.md$
+      - id: remove-crlf
+        files: \.md$
+      - id: forbid-tabs
+        files: \.md$
+      - id: remove-tabs
+        files: \.md$
+
+#   - repo: local
+#     hooks:
+#       - id: clang-format
+#         name: clang-format
+#         description: Format files with ClangFormat
+#         entry: bash .clang_format.hook -i
+#         language: system
+#         files: \.(c|cc|cxx|cpp|cu|h|hpp|hxx|cuh|proto)$

deepmd/common.py

@@ -2,39 +2,29 @@
 
 import json
 import warnings
-from functools import (
-    wraps,
-)
-from pathlib import (
-    Path,
-)
-from typing import (
-    TYPE_CHECKING,
-    Any,
-    Callable,
-    Dict,
-    List,
-    Optional,
-    TypeVar,
-    Union,
-)
+from functools import wraps
+from pathlib import Path
+from typing import TYPE_CHECKING
+from typing import Any
+from typing import Callable
+from typing import Dict
+from typing import List
+from typing import Optional
+from typing import TypeVar
+from typing import Union
 
 import numpy as np
 import tensorflow
 import yaml
-from tensorflow.python.framework import (
-    tensor_util,
-)
-
-from deepmd.env import (
-    GLOBAL_NP_FLOAT_PRECISION,
-    GLOBAL_TF_FLOAT_PRECISION,
-    op_module,
-    tf,
-)
-from deepmd.utils.path import (
-    DPPath,
-)
+from tensorflow.python.framework import tensor_util
+
+from deepmd.env import GLOBAL_NP_FLOAT_PRECISION
+from deepmd.env import GLOBAL_PD_FLOAT_PRECISION
+from deepmd.env import GLOBAL_TF_FLOAT_PRECISION
+from deepmd.env import op_module
+from deepmd.env import paddle
+from deepmd.env import tf
+from deepmd.utils.path import DPPath
 
 if TYPE_CHECKING:
     _DICT_VAL = TypeVar("_DICT_VAL")
@@ -50,11 +40,11 @@
 
 # define constants
 PRECISION_DICT = {
-    "default": GLOBAL_TF_FLOAT_PRECISION,
-    "float16": tf.float16,
-    "float32": tf.float32,
-    "float64": tf.float64,
-    "bfloat16": tf.bfloat16,
+    "default": GLOBAL_PD_FLOAT_PRECISION,
+    "float16": paddle.float16,
+    "float32": paddle.float32,
+    "float64": paddle.float64,
+    "bfloat16": paddle.bfloat16,
 }
 
 
@@ -119,11 +109,11 @@ def gelu_wrapper(x):
 data_requirement = {}
 
 ACTIVATION_FN_DICT = {
-    "relu": tf.nn.relu,
-    "relu6": tf.nn.relu6,
-    "softplus": tf.nn.softplus,
-    "sigmoid": tf.sigmoid,
-    "tanh": tf.nn.tanh,
+    "relu": paddle.nn.functional.relu,
+    "relu6": paddle.nn.functional.relu6,
+    "softplus": paddle.nn.functional.softplus,
+    "sigmoid": paddle.nn.functional.sigmoid,
+    "tanh": paddle.nn.functional.tanh,
     "gelu": gelu,
     "gelu_tf": gelu_tf,
     "None": None,