mirror of https://github.com/phonopy/phono3py.git
273 lines
7.1 KiB
Python
273 lines
7.1 KiB
Python
"""Pytest conftest.py."""
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import os
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import phonopy
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import pytest
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from phonopy import Phonopy
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from phonopy.interface.phonopy_yaml import read_cell_yaml
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import phono3py
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current_dir = os.path.dirname(os.path.abspath(__file__))
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store_dense_gp_map = True
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def pytest_addoption(parser):
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"""Activate v1 emulation with --v1 option."""
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parser.addoption(
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"--v1",
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action="store_false",
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default=True,
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help="Run with phono3py v1.x emulation.",
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)
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@pytest.fixture(scope="session")
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def agno2_cell():
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"""Return AgNO2 cell (Imm2)."""
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cell = read_cell_yaml(os.path.join(current_dir, "AgNO2_cell.yaml"))
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return cell
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@pytest.fixture(scope="session")
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def si_pbesol(request):
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"""Return Phono3py instance of Si 2x2x2.
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* with symmetry
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* full fc
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
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forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_grg(request):
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"""Return Phono3py instance of Si 2x2x2.
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* with symmetry
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* full fc
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* GR-grid
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
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forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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use_grg=True,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_nosym(request):
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"""Return Phono3py instance of Si 2x2x2.
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* without symmetry
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* no fc
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
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forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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is_symmetry=False,
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produce_fc=False,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_nomeshsym(request):
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"""Return Phono3py instance of Si 2x2x2.
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* without mesh-symmetry
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* no fc
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
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forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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is_mesh_symmetry=False,
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produce_fc=False,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_compact_fc(request):
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"""Return Phono3py instance of Si 2x2x2.
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* with symmetry
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* compact fc
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_si_pbesol.yaml")
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forces_fc3_filename = os.path.join(current_dir, "FORCES_FC3_si_pbesol")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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is_compact_fc=True,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_111(request):
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"""Return Phono3py instance of Si 1x1x1.
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* with symmetry
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* full fc
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_params_Si111.yaml")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_111_alm(request):
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"""Return Phono3py instance of Si 1x1x1.
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* with symmetry
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* full fc
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* use alm if available on test side
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"""
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pytest.importorskip("alm")
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yaml_filename = os.path.join(current_dir, "phono3py_params_Si111.yaml")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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fc_calculator="alm",
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def si_pbesol_iterha_111():
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"""Return Phono3py instance of Si 1x1x1.
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* with symmetry
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* no fc
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"""
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yaml_filename = os.path.join(current_dir, "phonopy_params-Si111-iterha.yaml.gz")
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return phonopy.load(yaml_filename, log_level=1, produce_fc=False)
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@pytest.fixture(scope="session")
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def nacl_pbe(request):
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"""Return Phono3py instance of NaCl 2x2x2.
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* with symmetry
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* compact fc
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_params_NaCl222.yaml.xz")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def nacl_pbe_cutoff_fc3(request):
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"""Return Phono3py instance of NaCl 2x2x2.
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* cutoff pair with 5
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_params_NaCl222.yaml.xz")
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enable_v2 = request.config.getoption("--v1")
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ph3 = phono3py.load(
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yaml_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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produce_fc=False,
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log_level=1,
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)
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forces = ph3.forces
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ph3.generate_displacements(cutoff_pair_distance=5)
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dataset = ph3.dataset
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dataset["first_atoms"][0]["forces"] = forces[0]
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dataset["first_atoms"][1]["forces"] = forces[1]
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count = 2
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for first_atoms in dataset["first_atoms"]:
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for second_atoms in first_atoms["second_atoms"]:
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assert second_atoms["id"] == count + 1
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second_atoms["forces"] = forces[count]
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count += 1
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ph3.dataset = dataset
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ph3.produce_fc3(symmetrize_fc3r=True)
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return ph3
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@pytest.fixture(scope="session")
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def aln_lda(request):
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"""Return Phono3py instance of AlN 3x3x2.
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* with symmetry
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* full fc.
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"""
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yaml_filename = os.path.join(current_dir, "phono3py_params_AlN332.yaml.xz")
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enable_v2 = request.config.getoption("--v1")
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return phono3py.load(
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yaml_filename,
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store_dense_gp_map=enable_v2,
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store_dense_svecs=enable_v2,
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log_level=1,
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)
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@pytest.fixture(scope="session")
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def ph_nacl() -> Phonopy:
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"""Return Phonopy class instance of NaCl 2x2x2."""
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yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml")
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force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl")
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born_filename = os.path.join(current_dir, "BORN_NaCl")
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return phonopy.load(
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yaml_filename,
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force_sets_filename=force_sets_filename,
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born_filename=born_filename,
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is_compact_fc=False,
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log_level=1,
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produce_fc=True,
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)
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