Rename and update OpenMX test to reflect multiple format support

Author: shigeandtomo

tests/test_openmx_check_convergence.py

@@ -0,0 +1,60 @@
+from __future__ import annotations
+
+import unittest
+
+import numpy as np
+from context import dpdata
+
+
+class TestOPENMXTRAJProps:
+    def test_atom_names(self):
+        self.assertEqual(self.system.data["atom_names"], ["Au", "H"])
+
+    def test_atom_numbs(self):
+        self.assertEqual(self.system.data["atom_numbs"], [3, 1])
+
+    def test_atom_types(self):
+        self.assertEqual(list(self.system.data["atom_types"]), [0, 0, 0, 1])
+
+    def test_cell(self):
+        cell = np.array([
+            [211.86272, 0.0, 0.0],
+            [0.0, 2.88309, 0.0],
+            [0.0, -1.44154, 2.49683]
+        ])
+        cells = np.array([cell, cell])
+        self.assertEqual(self.system.get_nframes(), 2)
+        for ff in range(self.system.get_nframes()):
+            for ii in range(3):
+                for jj in range(3):
+                    self.assertAlmostEqual(
+                        self.system["cells"][ff][ii][jj], cells[ii][jj]
+                    )
+
+    def test_coord(self):
+        coord = np.array([
+            [21.18627, 0.0, 1.66455],
+            [23.5403, 1.44154, 0.83228],
+            [25.89433, 0.0, 0.0],
+            [28.24836, 0.0, 1.66455]
+        ])
+        coords = np.array([coord, coord])
+        for ff in range(self.system.get_nframes()):
+            for ii in range(4):
+                for jj in range(3):
+                    self.assertAlmostEqual(
+                        self.system["coords"][ff][ii][jj], coords[ff][ii][jj]
+                    )
+
+class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps):
+    def setUp(self):
+        self.system = dpdata.System("openmx/Au111Surface", fmt="openmx/md")
+
+
+class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps):
+    def setUp(self):
+        self.system = dpdata.LabeledSystem("openmx/Au111Surface", fmt="openmx/md")
+
+
+if __name__ == "__main__":
+    unittest.main()