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Calculator information is set in Phonopy instance and this is used to write out phonopy*.yaml

This commit is contained in:
Atsushi Togo 2019-10-13 14:21:13 +09:00
parent 61f29b8a51
commit b873e97e6e
1 changed files with 2 additions and 3 deletions
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scripts/phonopy
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@ -169,7 +169,6 @@ def finalize_phonopy(log_level,
filename="phonopy.yaml"): filename="phonopy.yaml"):
units = get_default_physical_units(interface_mode) units = get_default_physical_units(interface_mode)
phpy_yaml = PhonopyYaml(configuration=phonopy_conf.get_configures(), phpy_yaml = PhonopyYaml(configuration=phonopy_conf.get_configures(),
calculator=interface_mode,
physical_units=units, physical_units=units,
settings={ settings={
'force_sets': False, 'force_sets': False,
@ -427,8 +426,6 @@ if args.force_sets or args.force_sets_zero:
dataset = parse_disp_yaml(filename='phonopy_disp.yaml') dataset = parse_disp_yaml(filename='phonopy_disp.yaml')
if 'calculator' in dataset: if 'calculator' in dataset:
interface_mode = dataset['calculator'] interface_mode = dataset['calculator']
else:
interface_mode = None
disp_filename = 'phonopy_disp.yaml' disp_filename = 'phonopy_disp.yaml'
except KeyError: except KeyError:
file_exists('disp.yaml', log_level) file_exists('disp.yaml', log_level)
@ -558,6 +555,7 @@ if run_mode == 'displacements' and settings.get_temperatures() is None:
primitive_matrix=primitive_matrix, primitive_matrix=primitive_matrix,
symprec=symprec, symprec=symprec,
is_symmetry=settings.get_is_symmetry(), is_symmetry=settings.get_is_symmetry(),
calculator=interface_mode,
log_level=log_level) log_level=log_level)
else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5 else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5
# Overwrite frequency unit conversion factor # Overwrite frequency unit conversion factor
@ -577,6 +575,7 @@ else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5
group_velocity_delta_q=settings.get_group_velocity_delta_q(), group_velocity_delta_q=settings.get_group_velocity_delta_q(),
symprec=symprec, symprec=symprec,
is_symmetry=settings.get_is_symmetry(), is_symmetry=settings.get_is_symmetry(),
calculator=interface_mode,
use_lapack_solver=settings.get_lapack_solver(), use_lapack_solver=settings.get_lapack_solver(),
log_level=log_level) log_level=log_level)