Wrote docstrings in conftest.py

test/conftest.py

@@ -1,3 +1,4 @@
+"""Pytest conftest.py."""
 import os
 import pytest
 import phonopy
@@ -6,85 +7,147 @@ from phonopy.interface.phonopy_yaml import read_cell_yaml
 
 
 current_dir = os.path.dirname(os.path.abspath(__file__))
+store_dense_gp_map = False
 
 
 @pytest.fixture(scope='session')
 def agno2_cell():
+    """Return AgNO2 cell (Imm2)."""
     cell = read_cell_yaml(os.path.join(current_dir, "AgNO2_cell.yaml"))
     return cell
 
 
 @pytest.fixture(scope='session')
 def si_pbesol():
+    """Return Phono3py instance of Si 2x2x2.
+
+    * with symmetry
+    * full fc
+
+    """
     yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
     forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
     return phono3py.load(yaml_filename,
                          forces_fc3_filename=forces_fc3_filename,
+                         store_dense_gp_map=store_dense_gp_map,
                          log_level=1)
 
 
 @pytest.fixture(scope='session')
 def si_pbesol_nosym():
+    """Return Phono3py instance of Si 2x2x2.
+
+    * without symmetry
+    * no fc
+
+    """
     yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
     forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
     return phono3py.load(yaml_filename,
                          forces_fc3_filename=forces_fc3_filename,
                          is_symmetry=False,
                          produce_fc=False,
+                         store_dense_gp_map=store_dense_gp_map,
                          log_level=1)
 
 
 @pytest.fixture(scope='session')
 def si_pbesol_nomeshsym():
+    """Return Phono3py instance of Si 2x2x2.
+
+    * without mesh-symmetry
+    * no fc
+
+    """
     yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
     forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
     return phono3py.load(yaml_filename,
                          forces_fc3_filename=forces_fc3_filename,
                          is_mesh_symmetry=False,
                          produce_fc=False,
+                         store_dense_gp_map=store_dense_gp_map,
                          log_level=1)
 
 
 @pytest.fixture(scope='session')
 def si_pbesol_compact_fc():
+    """Return Phono3py instance of Si 2x2x2.
+
+    * with symmetry
+    * compact fc
+
+    """
     yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
     forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
     return phono3py.load(yaml_filename,
                          forces_fc3_filename=forces_fc3_filename,
                          is_compact_fc=True,
+                         store_dense_gp_map=store_dense_gp_map,
                          log_level=1)
 
 
 @pytest.fixture(scope='session')
 def si_pbesol_111():
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * full fc
+
+    """
     yaml_filename = os.path.join(current_dir, "phono3py_params_Si111.yaml")
-    return phono3py.load(yaml_filename, log_level=1)
+    return phono3py.load(yaml_filename,
+                         store_dense_gp_map=store_dense_gp_map,
+                         log_level=1)
 
 
 @pytest.fixture(scope='session')
 def si_pbesol_iterha_111():
+    """Return Phono3py instance of Si 1x1x1.
+
+    * with symmetry
+    * no fc
+
+    """
     yaml_filename = os.path.join(current_dir,
                                  "phonopy_params-Si111-iterha.yaml.gz")
-    return phonopy.load(yaml_filename, log_level=1, produce_fc=False)
+    return phonopy.load(yaml_filename,
+                        log_level=1,
+                        produce_fc=False)
 
 
 @pytest.fixture(scope='session')
 def nacl_pbe():
+    """Return Phono3py instance of NaCl 2x2x2.
+
+    * with symmetry
+    * compact fc
+
+    """
     yaml_filename = os.path.join(current_dir,
                                  "phono3py_params_NaCl222.yaml.xz")
-    return phono3py.load(yaml_filename, log_level=1)
+    return phono3py.load(yaml_filename,
+                         store_dense_gp_map=store_dense_gp_map,
+                         log_level=1)
 
 
 @pytest.fixture(scope='session')
 def nacl_pbe_cutoff_fc3():
+    """Return Phono3py instance of NaCl 2x2x2.
+
+    * cutoff pair with 5
+
+    """
     yaml_filename = os.path.join(current_dir,
                                  "phono3py_params_NaCl222.yaml.xz")
-    ph3 = phono3py.load(yaml_filename, log_level=1)
+    ph3 = phono3py.load(yaml_filename,
+                        store_dense_gp_map=store_dense_gp_map,
+                        produce_fc=False,
+                        log_level=1)
     forces = ph3.forces
     ph3.generate_displacements(cutoff_pair_distance=5)
     dataset = ph3.dataset
     dataset['first_atoms'][0]['forces'] = forces[0]
-    dataset['first_atoms'][1]['forces'] = forces[0]
+    dataset['first_atoms'][1]['forces'] = forces[1]
     count = 2
     for first_atoms in dataset['first_atoms']:
         for second_atoms in first_atoms['second_atoms']:
@@ -98,6 +161,14 @@ def nacl_pbe_cutoff_fc3():
 
 @pytest.fixture(scope='session')
 def aln_lda():
+    """Return Phono3py instance of AlN 3x3x2.
+
+    * with symmetry
+    * full fc.
+
+    """
     yaml_filename = os.path.join(current_dir,
                                  "phono3py_params_AlN332.yaml.xz")
-    return phono3py.load(yaml_filename, log_level=1)
+    return phono3py.load(yaml_filename,
+                         store_dense_gp_map=store_dense_gp_map,
+                         log_level=1)