[pre-commit.ci] auto fixes from pre-commit.com hooks

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deepmodeling · Jan 9, 2025 · 73a20b0 · 73a20b0
1 parent cfbc88a
commit 73a20b0
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Showing 3 changed files with 8 additions and 10 deletions.
diff --git a/deepmd/main.py b/deepmd/main.py
@@ -739,7 +739,7 @@ def main_parser() -> argparse.ArgumentParser:
     )
     parser_change_bias.add_argument(
         "--skip-elementcheck",
-        action="store_false", 
+        action="store_false",
         help="Enable this option to skip element checks if any error occurs while retrieving statistical data.",
     )
 

diff --git a/deepmd/pt/entrypoints/main.py b/deepmd/pt/entrypoints/main.py
@@ -386,7 +386,7 @@ def change_bias(
     numb_batch: int = 0,
     model_branch: Optional[str] = None,
     output: Optional[str] = None,
-    elem_check_stat: bool = True, 
+    elem_check_stat: bool = True,
 ) -> None:
     if input_file.endswith(".pt"):
         old_state_dict = torch.load(
@@ -473,7 +473,7 @@ def change_bias(
             data_single.systems,
             data_single.dataloaders,
             nbatches,
-            enable_element_completion = elem_check_stat,
+            enable_element_completion=elem_check_stat,
         )
         updated_model = training.model_change_out_bias(
             model_to_change, sampled_data, _bias_adjust_mode=bias_adjust_mode

diff --git a/deepmd/pt/utils/stat.py b/deepmd/pt/utils/stat.py
@@ -103,13 +103,11 @@ def process_with_new_frame(sys_indices, newele_counter, miss):
                 newele_counter += 1
                 if newele_counter <= min_frames_per_element_forstat:
                     frame_data = sys.__getitem__(frame)
-                    assert (
-                        miss in frame_data["atype"]
-                    ), (
-                        f"Element check failed. "
-                        f"If you are running in 'change-bias' mode, use '--skip-elementcheck' to disable this check. "
-                        f"If you encountered this error during model training, set 'enable_element_completion' to False "
-                        f"in the 'training' section of your input file."
+                    assert miss in frame_data["atype"], (
+                        "Element check failed. "
+                        "If you are running in 'change-bias' mode, use '--skip-elementcheck' to disable this check. "
+                        "If you encountered this error during model training, set 'enable_element_completion' to False "
+                        "in the 'training' section of your input file."
                     )
                     sys_stat_new = {}
                     for dd in frame_data: