abacus: fix bug in make_abacus_scf_stru

Author: root

dpgen/generator/lib/abacus_scf.py

@@ -213,9 +213,16 @@ def make_abacus_scf_stru(
 ):
     sys_data_copy = copy.deepcopy(sys_data)
     # re-construct the path of files by pporb + file name
-    fp_pp_files = [os.path.join(pporb, i) for i in fp_pp_files]
+    # when element in sys_data is part of type_map/fp_pp_files
+    # we need to only pass the pp_file in sys_data, but not all pp_files
+    if type_map is None:
+        type_map = sys_data_copy.data["atom_names"]
+    
+    fp_pp_files = [os.path.join(pporb, fp_pp_files[type_map.index(atom_name)]) for atom_name in sys_data_copy.data["atom_names"]]
+
     if fp_orb_files is not None:
-        fp_orb_files = [os.path.join(pporb, i) for i in fp_orb_files]
+        fp_orb_files = [os.path.join(pporb, fp_orb_files[type_map.index(atom_name)]) for atom_name in sys_data_copy.data["atom_names"]]
+        
     if fp_dpks_descriptor is not None:
         fp_dpks_descriptor = os.path.join(pporb, fp_dpks_descriptor)