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'])
else:
density_change = np.array(range(kpoints_specs['begin'], kpoints_specs['end'], kpoints_specs['step']))
energy = np.zeros(len(density_change))
parameters and find the correct volumes corresponding to the given pressure
range. A second run is done using those volume values. the tag
'skip_test_run' tells the code to just use the fitting_params.json in the
working directory without doing the test run.
If 'dump_to_json' exists in the specs file and is set to a path, output some
important results to that file.
"""
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 = rmd.read_kpoints(run_specs, structure)
is_mag = incar['ISPIN'] == 2 if 'ISPIN' in incar else False
if 'volume' in run_specs and run_specs['volume']:
volume_params = run_specs['volume']
V_begin = volume_params['begin']
V_end = volume_params['end']
V_sample_point_num = volume_params['sample_point_num']
else:
V0 = structure.volume
V_begin = V0 * 9./10
V_end = V0 * 11./10
