rmd.filedump(run_specs, filename)
phonopy_specs = run_specs['phonopy']
phonopy_specs['dim'] = ' '.join(map(str, phonopy_specs['dim']))
incar = rmd.read_incar(run_specs)
if os.path.isfile('../properties.json'):
properties = rmd.fileload('../properties.json')
if 'ISPIN' not in incar:
if rmd.detect_is_mag(properties['mag']):
incar.update({'ISPIN': 2})
else:
incar.update({'ISPIN': 1})
# higher priority for run_specs
if 'poscar' in run_specs:
structure = rmd.get_structure(run_specs)
elif os.path.isfile('../POSCAR'):
structure = mg.Structure.from_file('../POSCAR')
rmd.insert_elem_types(run_specs, structure)
kpoints = rmd.read_kpoints(run_specs, structure)
run_volume_dirname = phonopy_specs['volumes_and_structures']['from']\
if 'volumes_and_structures' in phonopy_specs and \
'from' in phonopy_specs['volumes_and_structures'] and \
phonopy_specs['volumes_and_structures']['from'] else 'run_volume'
if isinstance(run_volume_dirname, str):
fitting_results = rmd.fileload(os.path.join('..',
run_volume_dirname, 'fitting_results.json'))[-1]
volume = fitting_results['volume']
kpoints_test:
density_change: [1000, 2000, 4000]
force_gamma: True
Obviously, 'kpoints' tag should be omitted.
"""
run_specs, filename = rmd.get_run_specs_and_filename()
rmd.chdir(rmd.get_run_dir(run_specs))
rmd.filedump(run_specs, filename)
rmd.init_stdout()
rmd.infer_from_json(run_specs)
structure = rmd.get_structure(run_specs)
incar = rmd.read_incar(run_specs)
kpoints_specs = run_specs['kpoints_test']
if 'force_gamma' in kpoints_specs:
force_gamma = kpoints_specs['force_gamma']
else:
force_gamma = False
if 'density_change' in kpoints_specs:
density_change = np.array(kpoints_specs['density_change'])
else:
density_change = np.array(range(kpoints_specs['begin'], kpoints_specs['end'], kpoints_specs['step']))
energy = np.zeros(len(density_change))
for i, kp in enumerate(density_change):
