Merge branch 'devel' into enerhess

deepmodeling · Dec 25, 2024 · 8c1656a · 8c1656a
2 parents 550178e + 30b1447
commit 8c1656a
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Showing 4 changed files with 5 additions and 8 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -29,7 +29,7 @@ repos:
         exclude: ^source/3rdparty
   - repo: https://github.com/astral-sh/ruff-pre-commit
     # Ruff version.
-    rev: v0.8.3
+    rev: v0.8.4
     hooks:
       - id: ruff
         args: ["--fix"]

diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py
@@ -113,6 +113,7 @@ def __init__(
         else:
             # self.dp = paddle.jit.load(self.model_path.split(".json")[0])
             raise ValueError(f"Unknown model file format: {self.model_path}!")
+        self.dp.eval()
         self.rcut = self.dp.model["Default"].get_rcut()
         self.type_map = self.dp.model["Default"].get_type_map()
         if isinstance(auto_batch_size, bool):

diff --git a/deepmd/pd/utils/auto_batch_size.py b/deepmd/pd/utils/auto_batch_size.py
@@ -49,12 +49,8 @@ def is_oom_error(self, e: Exception) -> bool:
         # several sources think CUSOLVER_STATUS_INTERNAL_ERROR is another out-of-memory error,
         # such as https://github.com/JuliaGPU/CUDA.jl/issues/1924
         # (the meaningless error message should be considered as a bug in cusolver)
-        if isinstance(e, RuntimeError) and (
-            "CUDA out of memory." in e.args[0]
-            or "CUDA driver error: out of memory" in e.args[0]
-            or "cusolver error: CUSOLVER_STATUS_INTERNAL_ERROR" in e.args[0]
-        ):
+        if isinstance(e, MemoryError) and ("ResourceExhaustedError" in e.args[0]):
             # Release all unoccupied cached memory
-            # paddle.device.cuda.empty_cache()
+            paddle.device.cuda.empty_cache()
             return True
         return False
diff --git a/deepmd/pd/utils/region.py b/deepmd/pd/utils/region.py
@@ -108,5 +108,5 @@ def normalize_coord(
 
     """
     icoord = phys2inter(coord, cell)
-    icoord = paddle.remainder(icoord, paddle.full([], 1.0))
+    icoord = paddle.remainder(icoord, paddle.full([], 1.0, dtype=icoord.dtype))
     return inter2phys(icoord, cell)