add support for converting models to 2.0 compatibility

README.md

@@ -616,6 +616,11 @@ When the version of DeePMD-kit used to training model is different from the that
 
 DeePMD-kit guarantees that the codes with the same major and minor revisions are compatible. That is to say v0.12.5 is compatible to v0.12.0, but is not compatible to v0.11.0 nor v1.0.0. 
 
+One can convert the model trained with DeePMD-kit v1.2 to v2 compatible by using the command 
+```shell
+dp convert-to 2.0 -i frozen_model.pb  -o frozen_model_2.0.pb
+```
+
 ## Installation: inadequate versions of gcc/g++
 Sometimes you may use a gcc/g++ of version <4.9. If you have a gcc/g++ of version > 4.9, say, 7.2.0, you may choose to use it by doing 
 ```bash

source/train/CMakeLists.txt

@@ -2,7 +2,7 @@
 
 configure_file("RunOptions.py.in" "${CMAKE_CURRENT_BINARY_DIR}/RunOptions.py" @ONLY)
 
-file(GLOB LIB_PY main.py common.py env.py compat.py calculator.py Network.py Deep*.py Data.py DataSystem.py Model*.py Descrpt*.py Fitting.py Loss.py LearningRate.py Trainer.py TabInter.py EwaldRecp.py DataModifier.py ${CMAKE_CURRENT_BINARY_DIR}/RunOptions.py transform.py convert_to_13.py)
+file(GLOB LIB_PY main.py common.py env.py compat.py calculator.py Network.py Deep*.py Data.py DataSystem.py Model*.py Descrpt*.py Fitting.py Loss.py LearningRate.py Trainer.py TabInter.py EwaldRecp.py DataModifier.py ${CMAKE_CURRENT_BINARY_DIR}/RunOptions.py transform.py convert_to.py)
 
 file(GLOB CLS_PY  Local.py Slurm.py)
 

source/train/convert_to_13.py → source/train/convert_to.py

@@ -1,15 +1,27 @@
+import os
 from deepmd.env import tf
 from google.protobuf import text_format
 from tensorflow.python.platform import gfile
 from tensorflow.python import pywrap_tensorflow
 from tensorflow.python.framework import graph_util
 
-def convert_to_13(args):
+def convert_12_to_13(args):
     convert_pb_to_pbtxt(args.input_model, 'frozen_model.pbtxt')
-    convert_to_dp13('frozen_model.pbtxt')
+    convert_dp12_to_dp13('frozen_model.pbtxt')
     convert_pbtxt_to_pb('frozen_model.pbtxt', args.output_model)
+    if os.path.isfile('frozen_model.pbtxt'):
+        os.remove('frozen_model.pbtxt')
     print("the converted output model(1.3 support) is saved in %s" % args.output_model)
 
+def convert_12_to_20(args):
+    convert_pb_to_pbtxt(args.input_model, 'frozen_model.pbtxt')
+    convert_dp12_to_dp13('frozen_model.pbtxt')
+    convert_dp13_to_dp20('frozen_model.pbtxt')
+    convert_pbtxt_to_pb('frozen_model.pbtxt', args.output_model)
+    if os.path.isfile('frozen_model.pbtxt'):
+        os.remove('frozen_model.pbtxt')
+    print("the converted output model(2.0 support) is saved in %s" % args.output_model)
+
 def convert_pb_to_pbtxt(pbfile, pbtxtfile):
     with gfile.FastGFile(pbfile, 'rb') as f:
         graph_def = tf.GraphDef()
@@ -25,7 +37,7 @@ def convert_pbtxt_to_pb(pbtxtfile, pbfile):
         text_format.Merge(file_content, graph_def)
         tf.train.write_graph(graph_def, './', pbfile, as_text=False)
 
-def convert_to_dp13(file):
+def convert_dp12_to_dp13(file):
     file_data = ""
     with open(file, "r", encoding="utf-8") as f:
         ii = 0
@@ -46,3 +58,36 @@ def convert_to_dp13(file):
                 file_data += '  }\n'
     with open(file, "w", encoding="utf-8") as f:
         f.write(file_data)
+
+
+def convert_dp13_to_dp20(fname):
+    with open(fname) as fp:
+        file_content = fp.read()
+    file_content += """
+node {
+  name: "model_attr/model_version"
+  op: "Const"
+  attr {
+    key: "dtype"
+    value {
+      type: DT_STRING
+    }
+  }
+  attr {
+    key: "value"
+    value {
+      tensor {
+        dtype: DT_STRING
+        tensor_shape {
+        }
+        string_val: "1.0"
+      }
+    }
+  }
+}
+"""
+    file_content = file_content\
+                   .replace('DescrptSeA', 'ProdEnvMatA')\
+                   .replace('DescrptSeR', 'ProdEnvMatR')
+    with open(fname, 'w') as fp:
+        fp.write(file_content)

source/train/main.py

@@ -5,7 +5,7 @@
 from .config import config
 from .test import test
 from .transform import transform
-from .convert_to_13 import convert_to_13
+from .convert_to import convert_12_to_13, convert_12_to_20
 
 def main () :    
     parser = argparse.ArgumentParser(
@@ -58,11 +58,14 @@ def main () :
     parser_tst.add_argument("-d", "--detail-file", type=str, 
                             help="The file containing details of energy force and virial accuracy")
 
-    parser_transform = subparsers.add_parser('convert-to-1.3', help='convert dp-1.2 model to dp-1.3 model')
+    parser_transform = subparsers.add_parser('convert-to', help='convert dp-1.2 model to higher model compatibility')
+    parser_transform.add_argument('TO', type = str,
+                                  choices = ['1.3', '2.0'],
+                                  help="The target model compatibility")
     parser_transform.add_argument('-i', "--input-model", default = "frozen_model.pb", type=str, 
 				  help = "the input dp-1.2 model")
-    parser_transform.add_argument("-o","--output-model", default = "frozen_model_1.3.pb", type=str, 
-				  help='the converted dp-1.3 model')
+    parser_transform.add_argument("-o","--output-model", default = "convert_out.pb", type=str, 
+				  help='the output model')
     args = parser.parse_args()
 
     if args.command is None :
@@ -78,7 +81,12 @@ def main () :
         test(args)
     elif args.command == 'transform' :
         transform(args)
-    elif args.command == 'convert-to-1.3' :
-        convert_to_13(args)
+    elif args.command == 'convert-to' :
+        if args.TO == '1.3':
+            convert_12_to_13(args)
+        elif args.TO == '2.0':
+            convert_12_to_20(args)
+        else:
+            raise RuntimeError('unsupported model compatibility ' + args.TO)
     else :
         raise RuntimeError('unknown command ' + args.command)