support converting models generated in v1.3 to 2.0 compatibility (#725)

* add v1.3 compatibility

* remove TestModelMajorCompatability as compatibility was added

By the way: Compatability should be compatibility

* Also remove TestModelMinorCompatability

* Update test_deeppot_a.py

* Revert "Update test_deeppot_a.py"

This reverts commit a03b5ee.

* Revert "Also remove TestModelMinorCompatability"

This reverts commit 11fdd5c.

* Revert "remove TestModelMajorCompatability as compatibility was added"

This reverts commit 40dd807.

* revert allowing 0.0 model

* convert from model 1.3 to 2.0

* fix .gitignore

deepmd/entrypoints/__init__.py

@@ -8,6 +8,7 @@
 from .train import train
 from .transfer import transfer
 from ..infer.model_devi import make_model_devi
+from .convert import convert
 
 __all__ = [
     "config",
@@ -18,5 +19,6 @@
     "transfer",
     "compress",
     "doc_train_input",
-    "make_model_devi"
+    "make_model_devi",
+    "convert",
 ]

deepmd/entrypoints/convert.py

@@ -0,0 +1,13 @@
+from deepmd.utils.convert import convert_13_to_20
+
+def convert(
+    *,
+    FROM: str,
+    input_model: str,
+    output_model: str,
+    **kwargs,
+):
+    if FROM == '1.3':
+        convert_13_to_20(input_model, output_model)
+    else:
+        raise RuntimeError('unsupported model version ' + FROM)

deepmd/entrypoints/main.py

@@ -3,7 +3,7 @@
 import argparse
 import logging
 from pathlib import Path
-from typing import List, Optional
+from typing import Dict, List, Optional
 
 from deepmd.entrypoints import (
     compress,
@@ -14,6 +14,7 @@
     train,
     transfer,
     make_model_devi,
+    convert,
 )
 from deepmd.loggers import set_log_handles
 
@@ -359,6 +360,34 @@ def parse_args(args: Optional[List[str]] = None):
         help="The trajectory frequency of the system"
     )
 
+    # * convert models
+    # supported: 1.3->2.0
+    parser_transform = subparsers.add_parser(
+        'convert-from',
+        parents=[parser_log],
+        help='convert lower model version to supported version',
+    )
+    parser_transform.add_argument(
+        'FROM',
+        type = str,
+        choices = ['1.3'],
+        help="The original model compatibility",
+    )
+    parser_transform.add_argument(
+        '-i',
+        "--input-model",
+        default = "frozen_model.pb",
+        type=str, 
+		help = "the input model",
+    )
+    parser_transform.add_argument(
+        "-o",
+        "--output-model",
+        default = "convert_out.pb",
+        type=str, 
+		help='the output model',
+    )
+
     parsed_args = parser.parse_args(args=args)
     if parsed_args.command is None:
         parser.print_help()
@@ -402,6 +431,8 @@ def main():
         doc_train_input()
     elif args.command == "model-devi":
         make_model_devi(**dict_args)
+    elif args.command == "convert-from":
+        convert(**dict_args)
     elif args.command is None:
         pass
     else:

deepmd/utils/convert.py

@@ -0,0 +1,59 @@
+import os
+from deepmd.env import tf
+from google.protobuf import text_format
+from tensorflow.python.platform import gfile
+
+def convert_13_to_20(input_model: str, output_model: str):
+    convert_pb_to_pbtxt(input_model, 'frozen_model.pbtxt')
+    convert_dp13_to_dp20('frozen_model.pbtxt')
+    convert_pbtxt_to_pb('frozen_model.pbtxt', 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" % output_model)
+
+def convert_pb_to_pbtxt(pbfile: str, pbtxtfile: str):
+    with gfile.FastGFile(pbfile, 'rb') as f:
+        graph_def = tf.GraphDef()
+        graph_def.ParseFromString(f.read())
+        tf.import_graph_def(graph_def, name='')
+        tf.train.write_graph(graph_def, './', pbtxtfile, as_text=True)
+
+def convert_pbtxt_to_pb(pbtxtfile: str, pbfile: str):
+    with tf.gfile.FastGFile(pbtxtfile, 'r') as f:
+        graph_def = tf.GraphDef()
+        file_content = f.read()
+        # Merges the human-readable string in `file_content` into `graph_def`.
+        text_format.Merge(file_content, graph_def)
+        tf.train.write_graph(graph_def, './', pbfile, as_text=False)
+
+def convert_dp13_to_dp20(fname: str):
+    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/api_cc/include/common.h

@@ -87,6 +87,10 @@ void
 get_env_nthreads(int & num_intra_nthreads,
 		 int & num_inter_nthreads);
 
+struct
+tf_exception: public std::exception {
+};
+
 /**
 * @brief Check TensorFlow status. Exit if not OK.
 * @param[in] status TensorFlow status.

source/api_cc/src/DeepPot.cc

@@ -254,7 +254,12 @@ init (const std::string & model, const int & gpu_rank, const std::string & file_
   if (dfparam < 0) dfparam = 0;
   if (daparam < 0) daparam = 0;
   model_type = get_scalar<STRINGTYPE>("model_attr/model_type");
+  try{
   model_version = get_scalar<STRINGTYPE>("model_attr/model_version");
+  } catch (deepmd::tf_exception& e){
+    // no model version defined in old models
+    model_version = "0.0";
+  }
   if(! model_compatable(model_version)){
     throw std::runtime_error(
 	"incompatable model: version " + model_version 

source/api_cc/src/common.cc

@@ -201,7 +201,7 @@ deepmd::
 check_status(const tensorflow::Status& status) {
   if (!status.ok()) {
     std::cout << status.ToString() << std::endl;
-    exit(1);
+    throw deepmd::tf_exception();
   }
 }
 

source/op/prod_env_mat_multi_device.cc

@@ -25,6 +25,26 @@ REGISTER_OP("ProdEnvMatA")
     .Output("nlist: int32");
     // only sel_a and rcut_r uesd.
 
+// an alias of ProdEnvMatA -- Compatible with v1.3
+REGISTER_OP("DescrptSeA")
+    .Attr("T: {float, double}")
+    .Input("coord: T")
+    .Input("type: int32")
+    .Input("natoms: int32")
+    .Input("box : T")
+    .Input("mesh : int32")
+    .Input("davg: T")
+    .Input("dstd: T")
+    .Attr("rcut_a: float")
+    .Attr("rcut_r: float")
+    .Attr("rcut_r_smth: float")
+    .Attr("sel_a: list(int)")
+    .Attr("sel_r: list(int)")
+    .Output("descrpt: T")
+    .Output("descrpt_deriv: T")
+    .Output("rij: T")
+    .Output("nlist: int32");
+
 REGISTER_OP("ProdEnvMatR")
     .Attr("T: {float, double}")
     .Input("coord: T")
@@ -42,6 +62,23 @@ REGISTER_OP("ProdEnvMatR")
     .Output("rij: T")
     .Output("nlist: int32");
 
+// an alias of ProdEnvMatR -- Compatible with v1.3
+REGISTER_OP("DescrptSeR")
+    .Attr("T: {float, double}")
+    .Input("coord: T")
+    .Input("type: int32")
+    .Input("natoms: int32")
+    .Input("box: T")
+    .Input("mesh: int32")
+    .Input("davg: T")
+    .Input("dstd: T")
+    .Attr("rcut: float")
+    .Attr("rcut_smth: float")
+    .Attr("sel: list(int)")
+    .Output("descrpt: T")
+    .Output("descrpt_deriv: T")
+    .Output("rij: T")
+    .Output("nlist: int32"); 
 
 template<typename FPTYPE>
 static int
@@ -1364,24 +1401,38 @@ _prepare_coord_nlist_gpu_rocm(
 
 
 // Register the CPU kernels.
+// Compatible with v1.3
 #define REGISTER_CPU(T)                                                                                   \
 REGISTER_KERNEL_BUILDER(                                                                                  \
     Name("ProdEnvMatA").Device(DEVICE_CPU).TypeConstraint<T>("T"),                                        \
     ProdEnvMatAOp<CPUDevice, T>);                                                                         \
 REGISTER_KERNEL_BUILDER(                                                                                  \
     Name("ProdEnvMatR").Device(DEVICE_CPU).TypeConstraint<T>("T"),                                        \
-    ProdEnvMatROp<CPUDevice, T>);                   
+    ProdEnvMatROp<CPUDevice, T>);                                                                         \
+REGISTER_KERNEL_BUILDER(                                                                                  \
+    Name("DescrptSeA").Device(DEVICE_CPU).TypeConstraint<T>("T"),                                        \
+    ProdEnvMatAOp<CPUDevice, T>);                                                                         \
+REGISTER_KERNEL_BUILDER(                                                                                  \
+    Name("DescrptSeR").Device(DEVICE_CPU).TypeConstraint<T>("T"),                                        \
+    ProdEnvMatROp<CPUDevice, T>);   
 REGISTER_CPU(float);                  
 REGISTER_CPU(double);                 
 
 // Register the GPU kernels.                  
+// Compatible with v1.3
 #if GOOGLE_CUDA || TENSORFLOW_USE_ROCM            
 #define REGISTER_GPU(T)                                                                                   \
 REGISTER_KERNEL_BUILDER(                                                                                  \
     Name("ProdEnvMatA").Device(DEVICE_GPU).TypeConstraint<T>("T").HostMemory("natoms").HostMemory("box"), \
     ProdEnvMatAOp<GPUDevice, T>);                                                                         \
 REGISTER_KERNEL_BUILDER(                                                                                  \
     Name("ProdEnvMatR").Device(DEVICE_GPU).TypeConstraint<T>("T").HostMemory("natoms").HostMemory("box"), \
+    ProdEnvMatROp<GPUDevice, T>);                                                                         \
+REGISTER_KERNEL_BUILDER(                                                                                  \
+    Name("DescrptSeA").Device(DEVICE_GPU).TypeConstraint<T>("T").HostMemory("natoms").HostMemory("box"), \
+    ProdEnvMatAOp<GPUDevice, T>);                                                                         \
+REGISTER_KERNEL_BUILDER(                                                                                  \
+    Name("DescrptSeR").Device(DEVICE_GPU).TypeConstraint<T>("T").HostMemory("natoms").HostMemory("box"), \
     ProdEnvMatROp<GPUDevice, T>);
 REGISTER_GPU(float);
 REGISTER_GPU(double);