From b873e97e6e86ecdabd114136703a359187a4d858 Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Sun, 13 Oct 2019 14:21:13 +0900 Subject: [PATCH] Calculator information is set in Phonopy instance and this is used to write out phonopy*.yaml --- scripts/phonopy | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/scripts/phonopy b/scripts/phonopy index 75dd433d..98a63aa4 100755 --- a/scripts/phonopy +++ b/scripts/phonopy @@ -169,7 +169,6 @@ def finalize_phonopy(log_level, filename="phonopy.yaml"): units = get_default_physical_units(interface_mode) phpy_yaml = PhonopyYaml(configuration=phonopy_conf.get_configures(), - calculator=interface_mode, physical_units=units, settings={ 'force_sets': False, @@ -427,8 +426,6 @@ if args.force_sets or args.force_sets_zero: dataset = parse_disp_yaml(filename='phonopy_disp.yaml') if 'calculator' in dataset: interface_mode = dataset['calculator'] - else: - interface_mode = None disp_filename = 'phonopy_disp.yaml' except KeyError: file_exists('disp.yaml', log_level) @@ -558,6 +555,7 @@ if run_mode == 'displacements' and settings.get_temperatures() is None: primitive_matrix=primitive_matrix, symprec=symprec, is_symmetry=settings.get_is_symmetry(), + calculator=interface_mode, log_level=log_level) else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5 # 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(), symprec=symprec, is_symmetry=settings.get_is_symmetry(), + calculator=interface_mode, use_lapack_solver=settings.get_lapack_solver(), log_level=log_level)