Merge pull request #628 from RandomDefaultUser/large_ldos_sampling

Fixed parser to allow for sampling LDOS with over 1000 cube files
mala-project · Dec 13, 2024 · 6b42e3b · 6b42e3b
2 parents 74b56f5 + 27aa15d
commit 6b42e3b
Showing 1 changed file with 8 additions and 1 deletion.
diff --git a/mala/targets/ldos.py b/mala/targets/ldos.py
@@ -1609,7 +1609,14 @@ def _read_from_qe_files(
 
         for i in range(start_index, end_index):
             tmp_file_name = path_scheme
-            tmp_file_name = tmp_file_name.replace("*", str(i).zfill(digits))
+            if digits < 4:
+                tmp_file_name = tmp_file_name.replace(
+                    "*", str(i).zfill(digits)
+                )
+            else:
+                # For some reason, there are no leading zeros above 3 digits
+                # in QE.
+                tmp_file_name = tmp_file_name.replace("*", str(i).zfill(3))
 
             # Open the cube file
             if file_type == ".cube":