append detail file when testing multi systems

Author: Han Wang

source/train/test.py

@@ -32,12 +32,12 @@ def test (args):
         dp = DeepWFC(args.model)    
     else :
         raise RuntimeError('unknow model type '+de.model_type)
-    for ii in all_sys:
+    for cc,ii in enumerate(all_sys):
         args.system = ii
         print ("# ---------------output of dp test--------------- ")
         print ("# testing system : " + ii)
         if de.model_type == 'ener':
-            err, siz = test_ener(dp, args)
+            err, siz = test_ener(dp, args, append_detail = (cc!=0))
         elif de.model_type == 'dipole':
             err, siz = test_dipole(dp, args)
         elif de.model_type == 'polar':
@@ -89,7 +89,14 @@ def weighted_average(err_coll, siz_coll):
     return sum_err
 
 
-def test_ener (dp, args) :
+def save_txt_file(fname, data, header = "", append = False):
+    fp = fname
+    if append : fp = open(fp, 'ab')
+    np.savetxt(fp, data, header = header)
+    if append : fp.close()
+    
+    
+def test_ener (dp, args, append_detail = False) :
     if args.rand_seed is not None :
         np.random.seed(args.rand_seed % (2**32))
 
@@ -158,18 +165,21 @@ def test_ener (dp, args) :
         pe = np.concatenate((np.reshape(test_data["energy"][:numb_test], [-1,1]),
                              np.reshape(energy, [-1,1])), 
                             axis = 1)
-        np.savetxt(detail_file+".e.out", pe, 
-                   header = 'data_e pred_e')
+        save_txt_file(detail_file+".e.out", pe,
+                      header = '%s: data_e pred_e' % args.system,
+                      append = append_detail)
         pf = np.concatenate((np.reshape(test_data["force"] [:numb_test], [-1,3]), 
                              np.reshape(force,  [-1,3])), 
                             axis = 1)
-        np.savetxt(detail_file+".f.out", pf,
-                   header = 'data_fx data_fy data_fz pred_fx pred_fy pred_fz')
+        save_txt_file(detail_file+".f.out", pf,
+                      header = '%s: data_fx data_fy data_fz pred_fx pred_fy pred_fz' % args.system,
+                      append = append_detail)
         pv = np.concatenate((np.reshape(test_data["virial"][:numb_test], [-1,9]), 
                              np.reshape(virial, [-1,9])), 
                             axis = 1)
-        np.savetxt(detail_file+".v.out", pv,
-                   header = 'data_vxx data_vxy data_vxz data_vyx data_vyy data_vyz data_vzx data_vzy data_vzz pred_vxx pred_vxy pred_vxz pred_vyx pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz')        
+        save_txt_file(detail_file+".v.out", pv,
+                      header = '%s: data_vxx data_vxy data_vxz data_vyx data_vyy data_vyz data_vzx data_vzy data_vzz pred_vxx pred_vxy pred_vxz pred_vyx pred_vyy pred_vyz pred_vzx pred_vzy pred_vzz' % args.system,
+                      append = append_detail)
     return [l2ea, l2f, l2va], [energy.size, force.size, virial.size]