From 61e05e2e67c6fc1eb2e960c2111b6b412030a251 Mon Sep 17 00:00:00 2001
From: HydrogenSulfate <490868991@qq.com>
Date: Sun, 22 Dec 2024 12:46:59 +0800
Subject: [PATCH 1/4] make dtype same as input x to avoid auto floating
 promotion

---
 deepmd/pd/utils/region.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/deepmd/pd/utils/region.py b/deepmd/pd/utils/region.py
index f3e3eaa52d..d2600ef16e 100644
--- 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)

From c601367fad90bf8823d30ac8cc379a0025af93ae Mon Sep 17 00:00:00 2001
From: HydrogenSulfate <490868991@qq.com>
Date: Sun, 22 Dec 2024 12:48:17 +0800
Subject: [PATCH 2/4] switch to eval mode to avoid create_graph in
 'fit_output_to_model_output'

---
 deepmd/pd/infer/deep_eval.py | 11 +++++++++++
 1 file changed, 11 insertions(+)

diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py
index a2f8510f28..8887ee03f7 100644
--- a/deepmd/pd/infer/deep_eval.py
+++ b/deepmd/pd/infer/deep_eval.py
@@ -354,6 +354,12 @@ def _eval_model(
         request_defs: list[OutputVariableDef],
     ):
         model = self.dp.to(DEVICE)
+
+        # switch to eval mode
+        is_training = model.training
+        if is_training:
+            model.eval()
+
         prec = NP_PRECISION_DICT[RESERVED_PRECISON_DICT[GLOBAL_PD_FLOAT_PRECISION]]
 
         nframes = coords.shape[0]
@@ -419,6 +425,11 @@ def _eval_model(
                 results.append(
                     np.full(np.abs(shape), np.nan, dtype=prec)
                 )  # this is kinda hacky
+
+        # switch back to training mode if previously enabled
+        if is_training:
+            model.train()
+
         return tuple(results)
 
     def _eval_model_spin(

From e781fd47834fbc2c10d19e33d9f90c47943a39e8 Mon Sep 17 00:00:00 2001
From: HydrogenSulfate <490868991@qq.com>
Date: Mon, 23 Dec 2024 16:46:30 +0800
Subject: [PATCH 3/4] move to DeepEval.eval

---
 deepmd/pd/infer/deep_eval.py | 21 ++++++++++-----------
 1 file changed, 10 insertions(+), 11 deletions(-)

diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py
index 8887ee03f7..2714e23a3e 100644
--- a/deepmd/pd/infer/deep_eval.py
+++ b/deepmd/pd/infer/deep_eval.py
@@ -237,6 +237,11 @@ def eval(
             The output of the evaluation. The keys are the names of the output
             variables, and the values are the corresponding output arrays.
         """
+        # switch to eval mode
+        is_training = self.dp.training
+        if is_training:
+            self.dp.eval()
+
         # convert all of the input to numpy array
         atom_types = np.array(atom_types, dtype=np.int32)
         coords = np.array(coords)
@@ -260,6 +265,11 @@ def eval(
                 aparam,
                 request_defs,
             )
+
+        # switch back to training mode if previously enabled
+        if is_training:
+            self.dp.train()
+
         return dict(
             zip(
                 [x.name for x in request_defs],
@@ -354,12 +364,6 @@ def _eval_model(
         request_defs: list[OutputVariableDef],
     ):
         model = self.dp.to(DEVICE)
-
-        # switch to eval mode
-        is_training = model.training
-        if is_training:
-            model.eval()
-
         prec = NP_PRECISION_DICT[RESERVED_PRECISON_DICT[GLOBAL_PD_FLOAT_PRECISION]]
 
         nframes = coords.shape[0]
@@ -425,11 +429,6 @@ def _eval_model(
                 results.append(
                     np.full(np.abs(shape), np.nan, dtype=prec)
                 )  # this is kinda hacky
-
-        # switch back to training mode if previously enabled
-        if is_training:
-            model.train()
-
         return tuple(results)
 
     def _eval_model_spin(

From 3105ce2fdaad713483fd3196057de38c9f03bc83 Mon Sep 17 00:00:00 2001
From: HydrogenSulfate <490868991@qq.com>
Date: Mon, 23 Dec 2024 17:07:40 +0800
Subject: [PATCH 4/4] add dp.eval()

---
 deepmd/pd/infer/deep_eval.py | 11 +----------
 1 file changed, 1 insertion(+), 10 deletions(-)

diff --git a/deepmd/pd/infer/deep_eval.py b/deepmd/pd/infer/deep_eval.py
index 2714e23a3e..c31170ad71 100644
--- 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):
@@ -237,11 +238,6 @@ def eval(
             The output of the evaluation. The keys are the names of the output
             variables, and the values are the corresponding output arrays.
         """
-        # switch to eval mode
-        is_training = self.dp.training
-        if is_training:
-            self.dp.eval()
-
         # convert all of the input to numpy array
         atom_types = np.array(atom_types, dtype=np.int32)
         coords = np.array(coords)
@@ -265,11 +261,6 @@ def eval(
                 aparam,
                 request_defs,
             )
-
-        # switch back to training mode if previously enabled
-        if is_training:
-            self.dp.train()
-
         return dict(
             zip(
                 [x.name for x in request_defs],