deepmodeling · amcadmus · Jun 27, 2021 · Jun 22, 2021 · Jun 24, 2021 · Jun 25, 2021
diff --git a/deepmd/entrypoints/convert.py b/deepmd/entrypoints/convert.py
@@ -1,4 +1,4 @@
-from deepmd.utils.convert import convert_13_to_20
+from deepmd.utils.convert import convert_13_to_20, convert_12_to_20
 
 def convert(
     *,
@@ -7,7 +7,9 @@ def convert(
     output_model: str,
     **kwargs,
 ):
-    if FROM == '1.3':
+    if FROM == '1.2':
+        convert_12_to_20(input_model, output_model)
+    elif FROM == '1.3':
         convert_13_to_20(input_model, output_model)
     else:
         raise RuntimeError('unsupported model version ' + FROM)
diff --git a/deepmd/entrypoints/main.py b/deepmd/entrypoints/main.py
@@ -361,7 +361,7 @@ def parse_args(args: Optional[List[str]] = None):
     )
 
     # * convert models
-    # supported: 1.3->2.0
+    # supported: 1.2->2.0, 1.3->2.0
     parser_transform = subparsers.add_parser(
         'convert-from',
         parents=[parser_log],
@@ -370,7 +370,7 @@ def parse_args(args: Optional[List[str]] = None):
     parser_transform.add_argument(
         'FROM',
         type = str,
-        choices = ['1.3'],
+        choices = ['1.2', '1.3'],
         help="The original model compatibility",
     )
     parser_transform.add_argument(

diff --git a/deepmd/utils/convert.py b/deepmd/utils/convert.py
@@ -11,6 +11,15 @@ def convert_13_to_20(input_model: str, output_model: str):
         os.remove('frozen_model.pbtxt')
     print("the converted output model (2.0 support) is saved in %s" % output_model)
 
+def convert_12_to_20(input_model: str, output_model: str):
+    convert_pb_to_pbtxt(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', 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()
@@ -26,6 +35,28 @@ def convert_pbtxt_to_pb(pbtxtfile: str, pbfile: str):
         text_format.Merge(file_content, graph_def)
         tf.train.write_graph(graph_def, './', pbfile, as_text=False)
 
+def convert_dp12_to_dp13(file):
+    file_data = ""
+    with open(file, "r", encoding="utf-8") as f:
+        ii = 0
+        lines = f.readlines()
+        while (ii < len(lines)):
+            line = lines[ii]
+            file_data += line
+            ii+=1
+            if 'name' in line and ('DescrptSeA' in line or 'ProdForceSeA' in line or 'ProdVirialSeA' in line):
+                while not('attr' in lines[ii] and '{' in lines[ii]):
+                    file_data += lines[ii]
+                    ii+=1
+                file_data += '  attr {\n'
+                file_data += '    key: \"T\"\n'
+                file_data += '    value {\n'
+                file_data += '      type: DT_DOUBLE\n'
+                file_data += '    }\n'
+                file_data += '  }\n'
+    with open(file, "w", encoding="utf-8") as f:
+        f.write(file_data)
+
 def convert_dp13_to_dp20(fname: str):
     with open(fname) as fp:
         file_content = fp.read()

diff --git a/doc/getting-started.md b/doc/getting-started.md
@@ -306,6 +306,8 @@ The model compression method requires that the version of DeePMD-kit used in ori
 
 ## Model inference 
 
+Note that the model for inference is required to be compatible with the DeePMD-kit package. See [Model compatibility](troubleshooting/model-compatability.md) for details. 
+
 ### Python interface
 One may use the python interface of DeePMD-kit for model inference, an example is given as follows
 ```python
@@ -360,6 +362,8 @@ and then run the program:
 
 ## Run MD
 
+Note that the model for MD simulations is required to be compatible with the DeePMD-kit package. See [Model compatibility](troubleshooting/model-compatability.md) for details. 
+
 ### Run MD with LAMMPS
 Include deepmd in the pair_style
 

diff --git a/doc/troubleshooting/model-compatability.md b/doc/troubleshooting/model-compatability.md
@@ -1,5 +1,16 @@
-# Model compatability
+# Model compatibility
 
-When the version of DeePMD-kit used to training model is different from the that of DeePMD-kit running MDs, one has the problem of model compatability.
+When the version of DeePMD-kit used to training model is different from the that of DeePMD-kit running MDs, one has the problem of model compatibility.
 
 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 execuate `dp convert-from` to convert an old model to a new one.
+
+| Model version | v0.12 | v1.0 | v1.1 | v1.2 | v1.3 | v2.0 |
+|:-:|:-----------:|:----------:|:----------:|:----------:|:----------:|:----------:|
+| Compatibility  | 😢 | 😢 | 😢 | 😊 | 😊 | 😄 |
+
+**Legend**:
+- 😄: The model is compatible with the DeePMD-kit package.
+- 😊: The model is incompatible with the DeePMD-kit package, but one can execuate `dp convert-from` to convert an old model to v2.0.
+- 😢: The model is incompatible with the DeePMD-kit package, and there is no way to convert models.
diff --git a/source/op/descrpt.cc b/source/op/descrpt.cc
@@ -7,7 +7,7 @@ typedef double boxtensor_t ;
 typedef double compute_t;
 
 REGISTER_OP("Descrpt")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("coord: T")
 .Input("type: int32")
 .Input("natoms: int32")

diff --git a/source/op/descrpt_se_a_ef.cc b/source/op/descrpt_se_a_ef.cc
@@ -8,7 +8,7 @@ typedef double boxtensor_t ;
 typedef double compute_t;
 
 REGISTER_OP("DescrptSeAEf")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("coord: T")
 .Input("type: int32")
 .Input("natoms: int32")

diff --git a/source/op/descrpt_se_a_ef_para.cc b/source/op/descrpt_se_a_ef_para.cc
@@ -7,7 +7,7 @@ typedef double boxtensor_t ;
 typedef double compute_t;
 
 REGISTER_OP("DescrptSeAEfPara")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("coord: T")
 .Input("type: int32")
 .Input("natoms: int32")

diff --git a/source/op/descrpt_se_a_ef_vert.cc b/source/op/descrpt_se_a_ef_vert.cc
@@ -7,7 +7,7 @@ typedef double boxtensor_t ;
 typedef double compute_t;
 
 REGISTER_OP("DescrptSeAEfVert")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("coord: T")
 .Input("type: int32")
 .Input("natoms: int32")

diff --git a/source/op/ewald_recp.cc b/source/op/ewald_recp.cc
@@ -5,7 +5,7 @@ typedef double boxtensor_t ;
 typedef double compute_t;
 
 REGISTER_OP("EwaldRecp")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("coord: T")
 .Input("charge: T")
 .Input("natoms: int32")

diff --git a/source/op/gelu_multi_device.cc b/source/op/gelu_multi_device.cc
@@ -2,18 +2,18 @@
 #include "gelu.h"
 
 REGISTER_OP("Gelu")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("x: T")
     .Output("output: T");
 
 REGISTER_OP("GeluGrad")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("dy: T")
     .Input("x: T")
     .Output("output: T");
 
 REGISTER_OP("GeluGradGrad")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("dy: T")
     .Input("dy_: T")
     .Input("x: T")

diff --git a/source/op/map_aparam.cc b/source/op/map_aparam.cc
@@ -2,7 +2,7 @@
 #include "map_aparam.h"
 
 REGISTER_OP("MapAparam")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("aparam: T")
 .Input("nlist: int32")
 .Input("natoms: int32")

diff --git a/source/op/neighbor_stat.cc b/source/op/neighbor_stat.cc
@@ -5,7 +5,7 @@ typedef double boxtensor_t ;
 typedef double compute_t;
 
 REGISTER_OP("NeighborStat")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("coord: T")
     .Input("type: int32")
     .Input("natoms: int32")

diff --git a/source/op/pair_tab.cc b/source/op/pair_tab.cc
@@ -2,7 +2,7 @@
 #include "pair_tab.h"
 
 REGISTER_OP("PairTab")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("table_info: double")
 .Input("table_data: double")
 .Input("type: int32")

diff --git a/source/op/prod_env_mat_multi_device.cc b/source/op/prod_env_mat_multi_device.cc
@@ -6,7 +6,7 @@
 #include "prod_env_mat.h"
 
 REGISTER_OP("ProdEnvMatA")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("coord: T")          //atomic coordinates
     .Input("type: int32")       //atomic type
     .Input("natoms: int32")     //local atomic number; each type atomic number; daizheyingxiangqude atomic numbers
@@ -27,7 +27,9 @@ REGISTER_OP("ProdEnvMatA")
 
 // an alias of ProdEnvMatA -- Compatible with v1.3
 REGISTER_OP("DescrptSeA")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
+    // give a default value to T, compatible with v1.2
+    // See https://www.tensorflow.org/guide/create_op#backwards_compatibility
     .Input("coord: T")
     .Input("type: int32")
     .Input("natoms: int32")
@@ -46,7 +48,7 @@ REGISTER_OP("DescrptSeA")
     .Output("nlist: int32");
 
 REGISTER_OP("ProdEnvMatR")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("coord: T")
     .Input("type: int32")
     .Input("natoms: int32")
@@ -64,7 +66,7 @@ REGISTER_OP("ProdEnvMatR")
 
 // an alias of ProdEnvMatR -- Compatible with v1.3
 REGISTER_OP("DescrptSeR")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("coord: T")
     .Input("type: int32")
     .Input("natoms: int32")

diff --git a/source/op/prod_force.cc b/source/op/prod_force.cc
@@ -1,7 +1,7 @@
 #include "custom_op.h"
 
 REGISTER_OP("ProdForce")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("net_deriv: T")
 .Input("in_deriv: T")
 .Input("nlist: int32")

diff --git a/source/op/prod_force_grad.cc b/source/op/prod_force_grad.cc
@@ -1,7 +1,7 @@
 #include "custom_op.h"
 
 REGISTER_OP("ProdForceGrad")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("grad: T")
 .Input("net_deriv: T")
 .Input("in_deriv: T")

diff --git a/source/op/prod_force_grad_multi_device.cc b/source/op/prod_force_grad_multi_device.cc
@@ -2,7 +2,7 @@
 #include "prod_force_grad.h"
 
 REGISTER_OP("ProdForceSeAGrad")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("grad: T")
     .Input("net_deriv: T")
     .Input("in_deriv: T")
@@ -13,7 +13,7 @@ REGISTER_OP("ProdForceSeAGrad")
     .Output("grad_net: T");
 
 REGISTER_OP("ProdForceSeRGrad")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("grad: T")
     .Input("net_deriv: T")
     .Input("in_deriv: T")

diff --git a/source/op/prod_force_multi_device.cc b/source/op/prod_force_multi_device.cc
@@ -2,7 +2,7 @@
 #include "prod_force.h"
 
 REGISTER_OP("ProdForceSeA")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("net_deriv: T")
     .Input("in_deriv: T")
     .Input("nlist: int32")
@@ -12,7 +12,7 @@ REGISTER_OP("ProdForceSeA")
     .Output("force: T");
 
 REGISTER_OP("ProdForceSeR")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("net_deriv: T")
     .Input("in_deriv: T")
     .Input("nlist: int32")

diff --git a/source/op/prod_force_se_a_grad.cc b/source/op/prod_force_se_a_grad.cc
@@ -2,7 +2,7 @@
 #include "prod_force_grad.h"
 
 REGISTER_OP("ProdForceSeAGrad")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("grad: T")
 .Input("net_deriv: T")
 .Input("in_deriv: T")

diff --git a/source/op/prod_force_se_r_grad.cc b/source/op/prod_force_se_r_grad.cc
@@ -2,7 +2,7 @@
 #include "prod_force_grad.h"
 
 REGISTER_OP("ProdForceSeRGrad")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("grad: T")
 .Input("net_deriv: T")
 .Input("in_deriv: T")

diff --git a/source/op/prod_virial.cc b/source/op/prod_virial.cc
@@ -1,7 +1,7 @@
 #include "custom_op.h"
 
 REGISTER_OP("ProdVirial")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("net_deriv: T")
 .Input("in_deriv: T")
 .Input("rij: T")

diff --git a/source/op/prod_virial_grad.cc b/source/op/prod_virial_grad.cc
@@ -1,7 +1,7 @@
 #include "custom_op.h"
 
 REGISTER_OP("ProdVirialGrad")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("grad: T")
 .Input("net_deriv: T")
 .Input("in_deriv: T")

diff --git a/source/op/prod_virial_grad_multi_device.cc b/source/op/prod_virial_grad_multi_device.cc
@@ -2,7 +2,7 @@
 #include "prod_virial_grad.h"
 
 REGISTER_OP("ProdVirialSeAGrad")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("grad: T")
     .Input("net_deriv: T")
     .Input("in_deriv: T")
@@ -14,7 +14,7 @@ REGISTER_OP("ProdVirialSeAGrad")
     .Output("grad_net: T");
 
 REGISTER_OP("ProdVirialSeRGrad")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("grad: T")
     .Input("net_deriv: T")
     .Input("in_deriv: T")

diff --git a/source/op/prod_virial_multi_device.cc b/source/op/prod_virial_multi_device.cc
@@ -2,7 +2,7 @@
 #include "prod_virial.h"
 
 REGISTER_OP("ProdVirialSeA")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("net_deriv: T")
     .Input("in_deriv: T")
     .Input("rij: T")
@@ -14,7 +14,7 @@ REGISTER_OP("ProdVirialSeA")
     .Output("atom_virial: T");
 
 REGISTER_OP("ProdVirialSeR")
-    .Attr("T: {float, double}")
+    .Attr("T: {float, double} = DT_DOUBLE")
     .Input("net_deriv: T")
     .Input("in_deriv: T")
     .Input("rij: T")

diff --git a/source/op/prod_virial_se_a_grad.cc b/source/op/prod_virial_se_a_grad.cc
@@ -2,7 +2,7 @@
 #include "prod_virial_grad.h"
 
 REGISTER_OP("ProdVirialSeAGrad")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("grad: T")
 .Input("net_deriv: T")
 .Input("in_deriv: T")

diff --git a/source/op/prod_virial_se_r_grad.cc b/source/op/prod_virial_se_r_grad.cc
@@ -2,7 +2,7 @@
 #include "prod_virial_grad.h"
 
 REGISTER_OP("ProdVirialSeRGrad")
-.Attr("T: {float, double}")
+.Attr("T: {float, double} = DT_DOUBLE")
 .Input("grad: T")
 .Input("net_deriv: T")
 .Input("in_deriv: T")