From 44e5b2a41d986bca3c171ed9b37a883ba5539dd5 Mon Sep 17 00:00:00 2001
From: SchrodingersCattt <gmy721212@163.com>
Date: Fri, 2 Oct 2026 07:20:39 +0000
Subject: [PATCH 1/2] fix(generator): ignore relative model deviation output

---
 dpgen/generator/run.py          | 20 +++++++++++++++-----
 tests/generator/test_make_md.py | 11 +++++++++++
 2 files changed, 26 insertions(+), 5 deletions(-)

diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index af6ffe6e6..45b4dd390 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -3366,11 +3366,21 @@ def _read_model_devi_file(
     model_devi_f_avg_relative: bool = False,
     model_devi_merge_traj: bool = False,
 ):
-    model_devi_files = glob.glob(os.path.join(task_path, "model_devi*.out"))
-    if len(model_devi_files) > 1:
+    model_devi_file = os.path.join(task_path, "model_devi.out")
+    model_devi_bead_files = glob.glob(
+        os.path.join(task_path, "model_devi[0-9]*.out")
+    )
+    if not os.path.isfile(model_devi_file) and not model_devi_bead_files:
+        raise FileNotFoundError(
+            f"No model deviation output found in {task_path!r}; expected "
+            "model_devi.out or model_devi[0-9]+.out."
+        )
+    if model_devi_bead_files:
         model_devi_files_sorted = sorted(
-            model_devi_files,
-            key=lambda x: int(re.search(r"model_devi(\d+)\.out", x).group(1)),
+            model_devi_bead_files,
+            key=lambda x: int(
+                re.search(r"^model_devi(\d+)\.out$", os.path.basename(x)).group(1)
+            ),
         )
         with open(model_devi_files_sorted[0]) as f:
             first_line = f.readline()
@@ -3438,7 +3448,7 @@ def _read_model_devi_file(
                         f"{frame_number + ibead * (int(last_step) + 1):d}.lammpstrj",
                     )
                     os.rename(traj_files_sorted[ibead][itraj], new_filename)
-    model_devi = np.loadtxt(os.path.join(task_path, "model_devi.out"))
+    model_devi = np.loadtxt(model_devi_file)
     if model_devi.ndim == 2:
         # Some LAMMPS fixes evaluate a model repeatedly at the same timestep.
         # The final evaluation describes the accepted configuration that is
diff --git a/tests/generator/test_make_md.py b/tests/generator/test_make_md.py
index 12db4d3ed..747f85be6 100644
--- a/tests/generator/test_make_md.py
+++ b/tests/generator/test_make_md.py
@@ -342,6 +342,10 @@ def test_read_model_devi_file_pimd(self):
                 model_devi_array,
                 fmt="%.12e",
             )
+        # The relative-force normalization output is not a PIMD bead file.
+        # It must not be matched by the bead-file discovery regex.
+        with open(os.path.join(path, "model_devi_avgf.out"), "w") as fp:
+            fp.write("this file is intentionally not numeric\n")
         _read_model_devi_file(path)
         model_devi_out = np.loadtxt(os.path.join(path, "model_devi.out"))
         traj_files = glob.glob(os.path.join(path, "traj/*.lammpstrj"))
@@ -359,6 +363,13 @@ def test_read_model_devi_file_pimd(self):
                 os.path.isfile(os.path.join(path, f"traj/{istep}.lammpstrj"))
             )
 
+    def test_read_model_devi_file_missing(self):
+        with tempfile.TemporaryDirectory() as path:
+            with self.assertRaisesRegex(
+                FileNotFoundError, "No model deviation output found"
+            ):
+                _read_model_devi_file(path)
+
     def test_read_model_devi_file_keeps_last_row_per_timestep(self):
         """Intermediate model evaluations must not select stale structures."""
         with tempfile.TemporaryDirectory() as task_path:

From 1019bc609996154226839e420f68a547fcf93ea1 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Fri, 2 Oct 2026 09:55:27 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 dpgen/generator/run.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
index 45b4dd390..feab5967c 100644
--- a/dpgen/generator/run.py
+++ b/dpgen/generator/run.py
@@ -3367,9 +3367,7 @@ def _read_model_devi_file(
     model_devi_merge_traj: bool = False,
 ):
     model_devi_file = os.path.join(task_path, "model_devi.out")
-    model_devi_bead_files = glob.glob(
-        os.path.join(task_path, "model_devi[0-9]*.out")
-    )
+    model_devi_bead_files = glob.glob(os.path.join(task_path, "model_devi[0-9]*.out"))
     if not os.path.isfile(model_devi_file) and not model_devi_bead_files:
         raise FileNotFoundError(
             f"No model deviation output found in {task_path!r}; expected "