From 46592e9c811e424e53690e67375e9481f220da48 Mon Sep 17 00:00:00 2001
From: root <pxlxingliang>
Date: Tue, 5 Nov 2024 15:53:55 +0800
Subject: [PATCH] add test

---
 tests/abacus.spin/STRU.spin | 24 ++++++++++++++++++++++++
 tests/test_abacus_spin.py   | 17 +++++++++++++++--
 2 files changed, 39 insertions(+), 2 deletions(-)
 create mode 100644 tests/abacus.spin/STRU.spin

diff --git a/tests/abacus.spin/STRU.spin b/tests/abacus.spin/STRU.spin
new file mode 100644
index 00000000..340430c9
--- /dev/null
+++ b/tests/abacus.spin/STRU.spin
@@ -0,0 +1,24 @@
+ATOMIC_SPECIES
+Fe 55.845 Fe.upf
+
+NUMERICAL_ORBITAL
+Fe_gga_10au_200.0Ry_4s2p2d1f.orb
+
+LATTICE_CONSTANT
+1.880277359
+LATTICE_VECTORS
+    2.8274254848     0.0000000000     0.0000000000 #latvec1
+    0.0000000000     2.8274254848     0.0000000000 #latvec2
+    0.0000000000     0.0000000000     2.8274254848 #latvec3
+
+ATOMIC_POSITIONS
+Direct
+
+Fe #label
+1 #magnetism
+4 #number of atoms
+    0.0000000000     0.000000000     0.000000000 mag 0 0 2
+    0.1000000000     0.1000000000     0.1000000000 mag 3
+    0.2000000000     0.2000000000     0.2000000000 mag 3 angle1 90
+    0.3000000000     0.3000000000     0.3000000000 mag 3 4 0 angle1 90 angle2 90
+
diff --git a/tests/test_abacus_spin.py b/tests/test_abacus_spin.py
index a786eb7b..65761d77 100644
--- a/tests/test_abacus_spin.py
+++ b/tests/test_abacus_spin.py
@@ -157,8 +157,21 @@ def test_md(self):
         )
         
     def test_read_stru_spin(self):
-        mysys = dpdata.System("abacus.spin/STRU", fmt="abacus/stru")
+        mysys = dpdata.System("abacus.spin/STRU.spin", fmt="abacus/stru")
         self.assertTrue("spins" in mysys.data)
-        np.testing.assert_almost_equal(mysys.data["spins"],[[[0,0,2.4],[0,0,2.4]]],decimal=8)
+        print(mysys.data["spins"])
+        
+        """
+    0.0000000000     0.000000000     0.000000000 mag 0 0 2
+    0.1000000000     0.1000000000     0.1000000000 mag 3
+    0.2000000000     0.2000000000     0.2000000000 mag 3 angle1 90
+    0.3000000000     0.3000000000     0.3000000000 mag 3 4 0 angle1 90 angle2 90
+        """
+        np.testing.assert_almost_equal(mysys.data["spins"][0][0],[0,0,2],decimal=8)
+        np.testing.assert_almost_equal(mysys.data["spins"][0][1],[0,0,3],decimal=8)
+        np.testing.assert_almost_equal(mysys.data["spins"][0][2],[3,0,0],decimal=8)
+        np.testing.assert_almost_equal(mysys.data["spins"][0][3],[0,5,0],decimal=8)
+        
+