Update tests

test/conftest.py

@@ -2,10 +2,18 @@ import os
 import pytest
 import phonopy
 import phono3py
+from phonopy.interface.phonopy_yaml import read_cell_yaml
+
 
 current_dir = os.path.dirname(os.path.abspath(__file__))
 
 
+@pytest.fixture(scope='session')
+def agno2_cell():
+    cell = read_cell_yaml(os.path.join(current_dir, "AgNO2_cell.yaml"))
+    return cell
+
+
 @pytest.fixture(scope='session')
 def si_pbesol():
     yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")

test/phonon3/test_joint_dos.py

@@ -22,7 +22,8 @@ def test_jdos(si_pbesol):
         si_pbesol.phonon_primitive,
         si_pbesol.mesh_numbers,
         si_pbesol.fc2,
-        num_frequency_points=10)
+        num_frequency_points=10,
+        log_level=1)
     jdos.run([1, 103])
     # print(", ".join(["%.7f" % fp for fp in jdos.frequency_points]))
     np.testing.assert_allclose(freq_points, jdos.frequency_points,

test/phonon3/test_triplets.py

@@ -1,34 +1,46 @@
-import unittest
 import os
 import numpy as np
 
-from phonopy.interface.phonopy_yaml import read_cell_yaml
 from phono3py.phonon3.triplets import (get_grid_point_from_address,
-                                       get_grid_point_from_address_py)
+                                       get_grid_point_from_address_py,
+                                       get_triplets_at_q)
 
 data_dir = os.path.dirname(os.path.abspath(__file__))
 
 
-class TestTriplets(unittest.TestCase):
-    def setUp(self):
-        self._cell = read_cell_yaml(os.path.join(data_dir, "POSCAR.yaml"))
+def test_get_grid_point_from_address(agno2_cell):
+    """
 
-    def tearDown(self):
-        pass
+    Compare get_grid_point_from_address from spglib and that
+    written in python with mesh numbers.
 
-    def test_get_grid_point_from_address(self):
-        self._mesh = (10, 10, 10)
-        print("Compare get_grid_point_from_address from spglib and that "
-              "written in python")
-        print("with mesh numbers [%d %d %d]" % self._mesh)
+    """
 
-        for address in list(np.ndindex(self._mesh)):
-            gp_spglib = get_grid_point_from_address(address, self._mesh)
-            gp_py = get_grid_point_from_address_py(address, self._mesh)
-            # print("%s %d %d" % (address, gp_spglib, gp_py))
-            self.assertEqual(gp_spglib, gp_py)
+    mesh = (10, 10, 10)
+
+    for address in list(np.ndindex(mesh)):
+        gp_spglib = get_grid_point_from_address(address, mesh)
+        gp_py = get_grid_point_from_address_py(address, mesh)
+        # print("%s %d %d" % (address, gp_spglib, gp_py))
+        np.testing.assert_equal(gp_spglib, gp_py)
 
 
-if __name__ == '__main__':
-    suite = unittest.TestLoader().loadTestsFromTestCase(TestTriplets)
-    unittest.TextTestRunner(verbosity=2).run(suite)
+def test_get_triplets_at_q(si_pbesol_111):
+    pcell = si_pbesol_111.primitive
+    reclat = np.linalg.inv(pcell.cell)
+    psym = si_pbesol_111.primitive_symmetry
+    grid_point = 1
+    mesh = [4, 4, 4]
+
+    triplets, weights = get_triplets_at_q(
+        grid_point,
+        mesh,
+        psym.get_pointgroup_operations(),
+        reclat)[:2]
+
+    triplets_ref = [1, 0, 3, 1, 1, 64, 1, 4, 15, 1,
+                    5, 14, 1, 6, 13, 1, 7, 12, 1, 8,
+                    11, 1, 9, 66, 1, 24, 59, 1, 26, 88]
+    weights_ref = [2, 2, 6, 6, 6, 6, 6, 6, 12, 12]
+    np.testing.assert_equal(triplets.ravel(), triplets_ref)
+    np.testing.assert_equal(weights, weights_ref)