mirror of https://github.com/phonopy/phono3py.git
61 lines
1.9 KiB
Python
61 lines
1.9 KiB
Python
import os
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import pytest
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import phonopy
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import phono3py
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from phonopy.interface.phonopy_yaml import read_cell_yaml
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current_dir = os.path.dirname(os.path.abspath(__file__))
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@pytest.fixture(scope='session')
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def agno2_cell():
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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():
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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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return phono3py.load(yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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log_level=1)
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@pytest.fixture(scope='session')
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def si_pbesol_compact_fc():
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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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return phono3py.load(yaml_filename,
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forces_fc3_filename=forces_fc3_filename,
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is_compact_fc=True,
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log_level=1)
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@pytest.fixture(scope='session')
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def si_pbesol_111():
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yaml_filename = os.path.join(current_dir, "phono3py_params_Si111.yaml")
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return phono3py.load(yaml_filename, log_level=1)
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@pytest.fixture(scope='session')
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def si_pbesol_iterha_111():
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yaml_filename = os.path.join(current_dir,
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"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():
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yaml_filename = os.path.join(current_dir,
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"phono3py_params_NaCl222.yaml.xz")
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return phono3py.load(yaml_filename, log_level=1)
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@pytest.fixture(scope='session')
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def aln_lda():
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yaml_filename = os.path.join(current_dir,
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"phono3py_params_AlN332.yaml.xz")
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return phono3py.load(yaml_filename, log_level=1)
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