Merge pull request #102 from felix5572/devel

Method MultiSystem.from_dir support type_map && sorted glob.glob

Author: amcadmus

dpdata/deepmd/comp.py

@@ -22,7 +22,7 @@ def to_system_data(folder,
     # data is empty
     data = load_type(folder, type_map = type_map)
     data['orig'] = np.zeros([3])
-    sets = glob.glob(os.path.join(folder, 'set.*'))
+    sets = sorted(glob.glob(os.path.join(folder, 'set.*')))
     all_cells = []
     all_coords = []
     all_eners = []
@@ -61,7 +61,7 @@ def dump(folder,
          comp_prec = np.float32,
          remove_sets = True) :
     os.makedirs(folder, exist_ok = True)
-    sets = glob.glob(os.path.join(folder, 'set.*'))
+    sets = sorted(glob.glob(os.path.join(folder, 'set.*')))
     if len(sets) > 0:
         if remove_sets :
             for ii in sets :

dpdata/system.py

@@ -1037,8 +1037,8 @@ def has_virial(self) :
 
     @register_from_funcs.register_funcs('cp2k/aimd_output')
     def from_cp2k_aimd_output(self, file_dir):
-        xyz_file=glob.glob("{}/*pos*.xyz".format(file_dir))[0]
-        log_file=glob.glob("{}/*.log".format(file_dir))[0]
+        xyz_file=sorted(glob.glob("{}/*pos*.xyz".format(file_dir)))[0]
+        log_file=sorted(glob.glob("{}/*.log".format(file_dir)))[0]
         for info_dict in Cp2kSystems(log_file, xyz_file):
             l = LabeledSystem(data=info_dict)
             self.append(l)
@@ -1380,11 +1380,11 @@ def from_file(cls,file_name,fmt):
         return multi_systems
 
     @classmethod
-    def from_dir(cls,dir_name, file_name, fmt='auto'):
+    def from_dir(cls,dir_name, file_name, fmt='auto', type_map=None):
         multi_systems = cls()
-        target_file_list = glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True)
+        target_file_list = sorted(glob.glob('./{}/**/{}'.format(dir_name, file_name), recursive=True))
         for target_file in target_file_list:
-            multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt))
+            multi_systems.append(LabeledSystem(file_name=target_file, fmt=fmt, type_map=type_map))
         return multi_systems