def __init__(self,directory_path,seedname):
r"""
Initialises an instance of the :class:`~effmass.inputs.DataCastep` class.
Args:
directory_path (str): The path to a directory containing seedname.cell, seedname.out and seedname.bands
seedname (str): The name (without suffix) of the input and output files
Returns:
None.
"""
Castep_calculator = Castep(directory_path)
Castep_calculator.atoms = io.read(directory_path+"./"+seedname+".cell", format='castep-cell')
ASE_bandstructure = Castep_calculator.band_structure(directory_path+"./"+seedname+".bands")
ASE_atoms = Castep_calculator.atoms
super().__init__(ASE_bandstructure, ASE_atoms)
def save_muonconf_castep(a, folder, params):
# Muon mass and gyromagnetic ratio
mass_block = 'AMU\n{0} 0.1138'
gamma_block = 'radsectesla\n{0} 851586494.1'
if isinstance(a.calc, Castep):
ccalc = a.calc
else:
ccalc = Castep()
ccalc.cell.kpoint_mp_grid.value = list_to_string(params['k_points_grid'])
ccalc.cell.species_mass = mass_block.format(
params['mu_symbol']).split('\n')
ccalc.cell.species_gamma = gamma_block.format(
params['mu_symbol']).split('\n')
ccalc.cell.fix_all_cell = True # To make sure for older CASTEP versions
a.set_calculator(ccalc)
name = os.path.split(folder)[-1]
io.write(os.path.join(folder, '{0}.cell'.format(name)), a)
ccalc.atoms = a
if params['castep_param'] is not None:
castep_params = yaml.load(open(params['castep_param'], 'r'))
else:
castep_params = {}
# Parameters from .yaml will overwrite parameters from .param
castep_params['task'] = "GeometryOptimization"
castep_params['geom_max_iter'] = params['geom_steps']
castep_params['geom_force_tol'] = params['geom_force_tol']
castep_params['max_scf_cycles'] = params['max_scc_steps']
parameter_file = os.path.join(folder, '{0}.param'.format(name))
yaml.safe_dump(castep_params,
open(parameter_file, 'w'),
default_flow_style=False)
