From f14fda7f05de8804fea598c76e9a44428477db2c Mon Sep 17 00:00:00 2001
From: Duo <50307526+iProzd@users.noreply.github.com>
Date: Thu, 6 Jun 2024 17:11:10 +0800
Subject: [PATCH 1/4] fix: use deepcopy when dumping mixed types

---
 dpdata/deepmd/mixed.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/dpdata/deepmd/mixed.py b/dpdata/deepmd/mixed.py
index b25107dbc..2af665dad 100644
--- a/dpdata/deepmd/mixed.py
+++ b/dpdata/deepmd/mixed.py
@@ -3,6 +3,7 @@
 import glob
 import os
 import shutil
+import copy
 
 import numpy as np
 
@@ -159,6 +160,8 @@ def dump(folder, data, set_size=2000, comp_prec=np.float32, remove_sets=True):
     # if not converted to mixed
     if "real_atom_types" not in data:
         from dpdata import LabeledSystem, System
+        # not change the original content
+        data = copy.deepcopy(data)
 
         if "energies" in data:
             temp_sys = LabeledSystem(data=data)

From c58a87f8c93af4a83aaa6059e689568272b7126d Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Thu, 6 Jun 2024 09:18:39 +0000
Subject: [PATCH 2/4] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 dpdata/deepmd/mixed.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/dpdata/deepmd/mixed.py b/dpdata/deepmd/mixed.py
index 2af665dad..ccf9b2f58 100644
--- a/dpdata/deepmd/mixed.py
+++ b/dpdata/deepmd/mixed.py
@@ -1,9 +1,9 @@
 from __future__ import annotations
 
+import copy
 import glob
 import os
 import shutil
-import copy
 
 import numpy as np
 
@@ -160,6 +160,7 @@ def dump(folder, data, set_size=2000, comp_prec=np.float32, remove_sets=True):
     # if not converted to mixed
     if "real_atom_types" not in data:
         from dpdata import LabeledSystem, System
+
         # not change the original content
         data = copy.deepcopy(data)
 

From 172f54d70842d51e747c3c5a789ae3d3008b1562 Mon Sep 17 00:00:00 2001
From: Duo <50307526+iProzd@users.noreply.github.com>
Date: Thu, 6 Jun 2024 17:45:59 +0800
Subject: [PATCH 3/4] add ut

---
 tests/test_deepmd_mixed.py | 24 ++++++++++++++++++++++++
 1 file changed, 24 insertions(+)

diff --git a/tests/test_deepmd_mixed.py b/tests/test_deepmd_mixed.py
index 02044932e..519293d52 100644
--- a/tests/test_deepmd_mixed.py
+++ b/tests/test_deepmd_mixed.py
@@ -314,5 +314,29 @@ def test_str(self):
         )
 
 
+class TestMixedSingleSystemsDump(
+    unittest.TestCase, CompLabeledSys, IsNoPBC
+):
+    def setUp(self):
+        self.places = 6
+        self.e_places = 6
+        self.f_places = 6
+        self.v_places = 6
+
+        # C1H4
+        self.system_1 = dpdata.LabeledSystem(
+            "gaussian/methane.gaussianlog", fmt="gaussian/log"
+        )
+        self.system_2 = dpdata.LabeledSystem(
+            "gaussian/methane.gaussianlog", fmt="gaussian/log"
+        )
+        # test dump
+        self.system_1.to('deepmd/npy/mixed', "tmp.deepmd.mixed.single")
+
+    def tearDown(self):
+        if os.path.exists("tmp.deepmd.mixed.single"):
+            shutil.rmtree("tmp.deepmd.mixed.single")
+
+
 if __name__ == "__main__":
     unittest.main()

From 29bcf6a46e9fa968f005d1ce33997fa671a0db78 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Thu, 6 Jun 2024 09:47:46 +0000
Subject: [PATCH 4/4] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 tests/test_deepmd_mixed.py | 6 ++----
 1 file changed, 2 insertions(+), 4 deletions(-)

diff --git a/tests/test_deepmd_mixed.py b/tests/test_deepmd_mixed.py
index 519293d52..70a09dbe8 100644
--- a/tests/test_deepmd_mixed.py
+++ b/tests/test_deepmd_mixed.py
@@ -314,9 +314,7 @@ def test_str(self):
         )
 
 
-class TestMixedSingleSystemsDump(
-    unittest.TestCase, CompLabeledSys, IsNoPBC
-):
+class TestMixedSingleSystemsDump(unittest.TestCase, CompLabeledSys, IsNoPBC):
     def setUp(self):
         self.places = 6
         self.e_places = 6
@@ -331,7 +329,7 @@ def setUp(self):
             "gaussian/methane.gaussianlog", fmt="gaussian/log"
         )
         # test dump
-        self.system_1.to('deepmd/npy/mixed', "tmp.deepmd.mixed.single")
+        self.system_1.to("deepmd/npy/mixed", "tmp.deepmd.mixed.single")
 
     def tearDown(self):
         if os.path.exists("tmp.deepmd.mixed.single"):