Merge pull request #529 from zhouwei25/deepmd2paddle

Deepmd in Paddle for example, just 'water_se_a' model

deepmd/common.py

@@ -19,8 +19,8 @@
 import numpy as np
 import yaml
 
-from deepmd.env import op_module, tf
-from deepmd.env import GLOBAL_TF_FLOAT_PRECISION, GLOBAL_NP_FLOAT_PRECISION
+from deepmd.env import op_module, tf, paddle
+from deepmd.env import GLOBAL_TF_FLOAT_PRECISION, GLOBAL_PD_FLOAT_PRECISION, GLOBAL_NP_FLOAT_PRECISION
 
 if TYPE_CHECKING:
     _DICT_VAL = TypeVar("_DICT_VAL")
@@ -34,10 +34,10 @@
 
 # define constants
 PRECISION_DICT = {
-    "default": GLOBAL_TF_FLOAT_PRECISION,
-    "float16": tf.float16,
-    "float32": tf.float32,
-    "float64": tf.float64,
+    "default": GLOBAL_PD_FLOAT_PRECISION,
+    "float16": np.float16,
+    "float32": np.float32,
+    "float64": np.float64,
 }
 
 
@@ -68,11 +68,11 @@ def gelu(x: tf.Tensor) -> tf.Tensor:
 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,
 }
 
@@ -367,7 +367,7 @@ def j_loader(filename: Union[str, Path]) -> Dict[str, Any]:
 
 def get_activation_func(
     activation_fn: "_ACTIVATION",
-) -> Callable[[tf.Tensor], tf.Tensor]:
+):
     """Get activation function callable based on string name.
 
     Parameters

deepmd/entrypoints/test.py

@@ -242,6 +242,7 @@ def test_ener(
     numb_test = min(nframes, numb_test)
 
     coord = test_data["coord"][:numb_test].reshape([numb_test, -1])
+
     box = test_data["box"][:numb_test]
     if dp.has_efield:
         efield = test_data["efield"][:numb_test].reshape([numb_test, -1])

deepmd/entrypoints/train.py

@@ -18,6 +18,8 @@
 from deepmd.utils.compat import convert_input_v0_v1
 from deepmd.utils.data_system import DeepmdDataSystem
 
+from collections import defaultdict
+
 if TYPE_CHECKING:
     from deepmd.run_options import TFServerV1
 
@@ -260,6 +262,7 @@ def _do_work(jdata: Dict[str, Any], run_opt: RunOptions):
     # setup data modifier
     modifier: Optional[DipoleChargeModifier]
     modi_data = jdata["model"].get("modifier", None)
+
     if modi_data is not None:
         if modi_data["type"] == "dipole_charge":
             modifier = DipoleChargeModifier(
@@ -287,12 +290,12 @@ def _do_work(jdata: Dict[str, Any], run_opt: RunOptions):
     data.print_summary(run_opt, sys_probs=sys_probs, auto_prob_style=auto_prob_style)
     data.add_dict(data_requirement)
 
-    # build the model with stats from the first system
+    # # build the model with stats from the first system
     model.build(data, stop_batch)
 
     # train the model with the provided systems in a cyclic way
     start_time = time.time()
-    model.train(data)
+    model.train(data, stop_batch)
     end_time = time.time()
     log.info("finished training")
     log.info(f"wall time: {(end_time - start_time):.3f} s")

deepmd/env.py

@@ -14,6 +14,8 @@
 
 # import tensorflow v1 compatability
 try:
+    import paddle
+    import paddle_ops
     import tensorflow.compat.v1 as tf
 
     tf.disable_v2_behavior()
@@ -181,11 +183,13 @@ def _get_package_constants(
 
 if GLOBAL_CONFIG["precision"] == "-DHIGH_PREC":
     GLOBAL_TF_FLOAT_PRECISION = tf.float64
+    GLOBAL_PD_FLOAT_PRECISION = "float64"
     GLOBAL_NP_FLOAT_PRECISION = np.float64
     GLOBAL_ENER_FLOAT_PRECISION = np.float64
     global_float_prec = "double"
 else:
     GLOBAL_TF_FLOAT_PRECISION = tf.float32
+    GLOBAL_PD_FLOAT_PRECISION = "float32"
     GLOBAL_NP_FLOAT_PRECISION = np.float32
     GLOBAL_ENER_FLOAT_PRECISION = np.float64
     global_float_prec = "float"
@@ -207,19 +211,9 @@ def global_cvt_2_tf_float(xx: tf.Tensor) -> tf.Tensor:
     return tf.cast(xx, GLOBAL_TF_FLOAT_PRECISION)
 
 
-def global_cvt_2_ener_float(xx: tf.Tensor) -> tf.Tensor:
-    """Cast tensor to globally set energy precision.
-
-    Parameters
-    ----------
-    xx : tf.Tensor
-        input tensor
-
-    Returns
-    -------
-    tf.Tensor
-        output tensor cast to `GLOBAL_ENER_FLOAT_PRECISION`
-    """
-    return tf.cast(xx, GLOBAL_ENER_FLOAT_PRECISION)
+def global_cvt_2_pd_float(xx: paddle.Tensor) -> paddle.Tensor:
+    return paddle.cast(xx, GLOBAL_PD_FLOAT_PRECISION)
 
 
+def global_cvt_2_ener_float(xx: paddle.Tensor) -> paddle.Tensor:
+    return paddle.cast(xx, GLOBAL_ENER_FLOAT_PRECISION)