recursively test systems

Author: Han Wang

source/train/main.py

@@ -37,7 +37,7 @@ def main () :
     parser_tst.add_argument("-m", "--model", default="frozen_model.pb", type=str, 
                             help="Frozen model file to import")
     parser_tst.add_argument("-s", "--system", default=".", type=str, 
-                            help="The system dir")
+                            help="The system dir. Recursively detect systems in this directory")
     parser_tst.add_argument("-S", "--set-prefix", default="set", type=str, 
                             help="The set prefix")
     parser_tst.add_argument("-n", "--numb-test", default=100, type=int, 

source/train/test.py

@@ -16,20 +16,31 @@
 
 def test (args):
     de = DeepEval(args.model)
-    if de.model_type == 'ener':
-        test_ener(args)
-    elif de.model_type == 'dipole':
-        test_dipole(args)
-    elif de.model_type == 'polar':
-        test_polar(args)
-    elif de.model_type == 'wfc':
-        test_wfc(args)
-    else :
-        raise RuntimeError('unknow model type '+de.model_type)
+    all_sys = []
+    from pathlib import Path
+    for filename in Path(args.system).rglob('type.raw'):
+        all_sys.append(os.path.dirname(filename))
+    for ii in all_sys:
+        args.system = ii
+        print ("# ---------------output of dp test--------------- ")
+        print ("# testing system : " + ii)
+        if de.model_type == 'ener':
+            test_ener(args)
+        elif de.model_type == 'dipole':
+            test_dipole(args)
+        elif de.model_type == 'polar':
+            test_polar(args)
+        elif de.model_type == 'wfc':
+            test_wfc(args)
+        else :
+            raise RuntimeError('unknow model type '+de.model_type)
+        print ("# ----------------------------------------------- ")
+
 
 def l2err (diff) :    
     return np.sqrt(np.average (diff*diff))
 
+
 def test_ener (args) :
     if args.rand_seed is not None :
         np.random.seed(args.rand_seed % (2**32))