From 66554531c8a4929f9c5e130a83ef9b0d4c271150 Mon Sep 17 00:00:00 2001
From: "weihong.xu" <xuweihong.cn@gmail.com>
Date: Wed, 16 Jul 2025 22:28:25 +0800
Subject: [PATCH 1/3] read virial from ase

---
 dpdata/plugins/ase.py | 23 +++++++++++++++--------
 1 file changed, 15 insertions(+), 8 deletions(-)

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
index 212d4af9b..a682569c0 100644
--- a/dpdata/plugins/ase.py
+++ b/dpdata/plugins/ase.py
@@ -63,6 +63,8 @@ def from_labeled_system(self, atoms: ase.Atoms, **kwargs) -> dict:
         """Convert ase.Atoms to a LabeledSystem. Energies and forces
         are calculated by the calculator.
 
+        Note that this method will try to load virials from either virial field or converted from stress tensor.
+
         Parameters
         ----------
         atoms : ase.Atoms
@@ -94,13 +96,19 @@ def from_labeled_system(self, atoms: ase.Atoms, **kwargs) -> dict:
             "energies": np.array([energies]),
             "forces": np.array([forces]),
         }
-        try:
-            stress = atoms.get_stress(voigt=False)
-        except PropertyNotImplementedError:
-            pass
-        else:
-            virials = np.array([-atoms.get_volume() * stress])
-            info_dict["virials"] = virials
+
+        # try to get virials from different sources
+        virials = atoms.info.get("virial")
+        if virials is None:
+            try:
+                stress = atoms.get_stress(voigt=False)
+            except PropertyNotImplementedError:
+                pass
+            else:
+                virials = -atoms.get_volume() * stress
+        if virials is not None:
+            info_dict["virials"] = np.array([virials])
+
         return info_dict
 
     def from_multi_systems(
@@ -166,7 +174,6 @@ def to_labeled_system(self, data, *args, **kwargs) -> list[ase.Atoms]:
 
         structures = []
         species = [data["atom_names"][tt] for tt in data["atom_types"]]
-
         for ii in range(data["coords"].shape[0]):
             structure = Atoms(
                 symbols=species,

From d6906f600781b02535dba4c35eb7e409773c525a Mon Sep 17 00:00:00 2001
From: "weihong.xu" <xuweihong.cn@gmail.com>
Date: Wed, 16 Jul 2025 22:44:46 +0800
Subject: [PATCH 2/3] fix broken doc

---
 pyproject.toml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/pyproject.toml b/pyproject.toml
index 52c47804e..10e0fa0bd 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -59,6 +59,7 @@ docs = [
     'rdkit',
     'jupyterlite-sphinx',
     'jupyterlite-xeus',
+    'm2r>=0.3.1',
 ]
 benchmark = [
     'pytest',

From 457de069d843af851f74633bc8ced8840042deaa Mon Sep 17 00:00:00 2001
From: "weihong.xu" <xuweihong.cn@gmail.com>
Date: Thu, 17 Jul 2025 01:39:52 +0800
Subject: [PATCH 3/3] revert m2r fix

---
 pyproject.toml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 10e0fa0bd..52c47804e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -59,7 +59,6 @@ docs = [
     'rdkit',
     'jupyterlite-sphinx',
     'jupyterlite-xeus',
-    'm2r>=0.3.1',
 ]
 benchmark = [
     'pytest',