Merge branch 'abacus-pp' of https://github.com/pxlxingliang/dpdata in…

…to abacus-pp
deepmodeling · Nov 8, 2024 · da7b908 · da7b908
2 parents d5f23ce + 50c138e
commit da7b908
Showing 1 changed file with 6 additions and 2 deletions.
diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py
@@ -760,9 +760,13 @@ def process_file_input(file_input, atom_names, input_name):
     # ATOMIC_SPECIES block
     out = "ATOMIC_SPECIES\n"
     if pp_file is not None:
-        ppfiles = process_file_input(ndarray2list(pp_file), data["atom_names"], "pp_file")
+        ppfiles = process_file_input(
+            ndarray2list(pp_file), data["atom_names"], "pp_file"
+        )
     else:
-        warnings.warn("pp_file is not provided, will use empty string for pseudo potential file.")
+        warnings.warn(
+            "pp_file is not provided, will use empty string for pseudo potential file."
+        )
         ppfiles = [""] * len(data["atom_names"])
 
     for iele in range(len(data["atom_names"])):