mirror of https://github.com/phonopy/phonopy.git
Calculator information is set in Phonopy instance and this is used to write out phonopy*.yaml
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@ -169,7 +169,6 @@ def finalize_phonopy(log_level,
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filename="phonopy.yaml"):
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units = get_default_physical_units(interface_mode)
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phpy_yaml = PhonopyYaml(configuration=phonopy_conf.get_configures(),
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calculator=interface_mode,
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physical_units=units,
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settings={
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'force_sets': False,
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@ -427,8 +426,6 @@ if args.force_sets or args.force_sets_zero:
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dataset = parse_disp_yaml(filename='phonopy_disp.yaml')
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if 'calculator' in dataset:
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interface_mode = dataset['calculator']
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else:
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interface_mode = None
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disp_filename = 'phonopy_disp.yaml'
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except KeyError:
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file_exists('disp.yaml', log_level)
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@ -558,6 +555,7 @@ if run_mode == 'displacements' and settings.get_temperatures() is None:
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primitive_matrix=primitive_matrix,
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symprec=symprec,
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is_symmetry=settings.get_is_symmetry(),
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calculator=interface_mode,
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log_level=log_level)
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else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5
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# Overwrite frequency unit conversion factor
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@ -577,6 +575,7 @@ else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5
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group_velocity_delta_q=settings.get_group_velocity_delta_q(),
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symprec=symprec,
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is_symmetry=settings.get_is_symmetry(),
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calculator=interface_mode,
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use_lapack_solver=settings.get_lapack_solver(),
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log_level=log_level)
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