Merge pull request #547 from amcadmus/devel

fix bug of using old name se_a, changed to se_e2_a

Author: amcadmus

deepmd/train/trainer.py

@@ -113,22 +113,22 @@ def _init_param(self, jdata):
         # elif fitting_type == 'wfc':            
         #     self.fitting = WFCFitting(fitting_param, self.descrpt)
         elif fitting_type == 'dipole':
-            if descrpt_type == 'se_a':
+            if descrpt_type == 'se_e2_a':
                 self.fitting = DipoleFittingSeA(**fitting_param)
             else :
-                raise RuntimeError('fitting dipole only supports descrptors: se_a')
+                raise RuntimeError('fitting dipole only supports descrptors: se_e2_a')
         elif fitting_type == 'polar':
             # if descrpt_type == 'loc_frame':
             #     self.fitting = PolarFittingLocFrame(fitting_param, self.descrpt)
-            if descrpt_type == 'se_a':
+            if descrpt_type == 'se_e2_a':
                 self.fitting = PolarFittingSeA(**fitting_param)
             else :
-                raise RuntimeError('fitting polar only supports descrptors: loc_frame and se_a')
+                raise RuntimeError('fitting polar only supports descrptors: loc_frame and se_e2_a')
         elif fitting_type == 'global_polar':
-            if descrpt_type == 'se_a':
+            if descrpt_type == 'se_e2_a':
                 self.fitting = GlobalPolarFittingSeA(**fitting_param)
             else :
-                raise RuntimeError('fitting global_polar only supports descrptors: loc_frame and se_a')
+                raise RuntimeError('fitting global_polar only supports descrptors: loc_frame and se_e2_a')
         else :
             raise RuntimeError('unknow fitting type ' + fitting_type)
 

source/tests/data_modifier/dipole.json

@@ -4,7 +4,7 @@
     "model":{
 	"type_map":		["O", "H"],
 	"descriptor" :{
-	    "type":		"se_a",
+	    "type":		"se_e2_a",
 	    "sel":		[46, 92],
 	    "rcut_smth":	3.80,
 	    "rcut":		4.00,

source/tests/test_data_modifier_shuffle.py

@@ -134,7 +134,7 @@ def _setUp_jdata(self):
             "model":{
 	        "type_map":		["A", "B", "C", "D", "E"],
 	        "descriptor" :{
-	            "type":		"se_a",
+	            "type":		"se_e2_a",
 	            "sel":              [50, 50, 50, 50, 50],
 	            "rcut_smth":	3.80,
 	            "rcut":		4.00,