Merge devel into master

.github/workflows/test_python.yml

@@ -68,5 +68,6 @@ jobs:
         CC: gcc-${{ matrix.gcc }}
         CXX: g++-${{ matrix.gcc }}
         TENSORFLOW_VERSION: ${{ matrix.tf }}
+        SETUPTOOLS_ENABLE_FEATURES: "legacy-editable"
     - run: dp --version
     - run: pytest --cov=deepmd source/tests && codecov

.gitignore

@@ -28,6 +28,7 @@ _build
 _templates
 API_CC
 doc/api_py/
+doc/api_core/
 dp/
 dp_test/
 dp_test_cc/

deepmd/env.py

@@ -224,13 +224,15 @@ def get_module(module_name: str) -> "ModuleType":
     """
     if platform.system() == "Windows":
         ext = ".dll"
+        prefix = ""
     #elif platform.system() == "Darwin":
     #    ext = ".dylib"
     else:
         ext = ".so"
+        prefix = "lib"
 
     module_file = (
-        (Path(__file__).parent / SHARED_LIB_MODULE / module_name)
+        (Path(__file__).parent / SHARED_LIB_MODULE / (prefix + module_name))
         .with_suffix(ext)
         .resolve()
     )
@@ -324,8 +326,8 @@ def _get_package_constants(
 TF_VERSION = GLOBAL_CONFIG["tf_version"]
 TF_CXX11_ABI_FLAG = int(GLOBAL_CONFIG["tf_cxx11_abi_flag"])
 
-op_module = get_module("libop_abi")
-op_grads_module = get_module("libop_grads")
+op_module = get_module("op_abi")
+op_grads_module = get_module("op_grads")
 
 # FLOAT_PREC
 dp_float_prec = os.environ.get("DP_INTERFACE_PREC", "high").lower()

deepmd/infer/deep_eval.py

@@ -70,8 +70,7 @@ def model_type(self) -> str:
         :type:str
         """
         t_mt = self._get_tensor("model_attr/model_type:0")
-        sess = tf.Session(graph=self.graph, config=default_tf_session_config)
-        [mt] = run_sess(sess, [t_mt], feed_dict={})
+        [mt] = run_sess(self.sess, [t_mt], feed_dict={})
         return mt.decode("utf-8")
 
     @property
@@ -90,10 +89,16 @@ def model_version(self) -> str:
             # For deepmd-kit version 0.x - 1.x, set model version to 0.0
             return "0.0"
         else:
-            sess = tf.Session(graph=self.graph, config=default_tf_session_config)
-            [mt] = run_sess(sess, [t_mt], feed_dict={})
+            [mt] = run_sess(self.sess, [t_mt], feed_dict={})
             return mt.decode("utf-8")
 
+    @property
+    @lru_cache(maxsize=None)
+    def sess(self) -> tf.Session:
+        """Get TF session."""
+        # start a tf session associated to the graph
+        return tf.Session(graph=self.graph, config=default_tf_session_config)
+
     def _graph_compatable(
         self
     ) -> bool :

deepmd/infer/deep_pot.py

@@ -125,8 +125,6 @@ def __init__(
         for attr_name, tensor_name in self.tensors.items():
             self._get_tensor(tensor_name, attr_name)
 
-        # start a tf session associated to the graph
-        self.sess = tf.Session(graph=self.graph, config=default_tf_session_config)
         self._run_default_sess()
         self.tmap = self.tmap.decode('UTF-8').split()        
 

deepmd/infer/deep_tensor.py

@@ -81,8 +81,6 @@ def __init__(
             self.tensors.update(optional_tensors)
             self._support_gfv = True
 
-        # start a tf session associated to the graph
-        self.sess = tf.Session(graph=self.graph, config=default_tf_session_config)
         self._run_default_sess()
         self.tmap = self.tmap.decode('UTF-8').split()
 

deepmd/train/run_options.py

@@ -47,6 +47,7 @@
     f"source commit:        {GLOBAL_CONFIG['git_hash']}",
     f"source commit at:     {GLOBAL_CONFIG['git_date']}",
     f"build float prec:     {global_float_prec}",
+    f"build variant:        {GLOBAL_CONFIG['dp_variant']}",
     f"build with tf inc:    {GLOBAL_CONFIG['tf_include_dir']}",
     f"build with tf lib:    {GLOBAL_CONFIG['tf_libs'].replace(';', _sep)}"  # noqa
 )

deepmd/train/trainer.py

@@ -3,6 +3,7 @@
 import logging
 import os
 import glob
+import platform
 import time
 import shutil
 import google.protobuf.message
@@ -574,7 +575,11 @@ def save_checkpoint(self, cur_batch: int):
                 os.remove(new_ff)
             except OSError:
                 pass
-            os.symlink(ori_ff, new_ff)
+            if platform.system() != 'Windows':
+                # by default one does not have access to create symlink on Windows
+                os.symlink(ori_ff, new_ff)
+            else:
+                shutil.copyfile(ori_ff, new_ff)
         log.info("saved checkpoint %s" % self.save_ckpt)
 
     def get_feed_dict(self, batch, is_training):

deepmd/utils/tabulate.py

@@ -77,7 +77,7 @@ def __init__(self,
         self.activation_fn = activation_fn
 
         self.graph, self.graph_def = load_graph_def(self.model_file)
-        self.sess = tf.Session(graph = self.graph)
+        #self.sess = tf.Session(graph = self.graph)
 
         self.sub_graph, self.sub_graph_def = self._load_sub_graph()
         self.sub_sess = tf.Session(graph = self.sub_graph)