used. If that is set to a list of directory names, the volumes and
structures will be concatenated and sorted according to the volume value.
If you set a 'slice' tag in the under the tag 'phonopy', like
phonopy:
volumes_and_structures:
slice: [null, -4]
The slice is applied to the volume and structure list.
"""
run_specs, filename = rmd.get_run_specs_and_filename()
cwd = os.getcwd()
rmd.chdir(rmd.get_run_dir(run_specs))
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:
Run convergence test with changing kpoints subdivision values, and plot
figures.
You should set a 'kpoints_test' tag in the specs file, like
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'])