def setUp(self):
_jdata = {
"structures": ["confs/mp-141"],
"interaction": {
"type": "vasp",
"incar": "vasp_input/INCAR.rlx",
"potcar_prefix": ".",
"potcars": {
"Yb": "vasp_input/POTCAR"
}
},
"properties": [{
"type": "surface",
"min_slab_size": 10,
"min_vacuum_size": 11,
"pert_xz": 0.01,
"max_miller": 1,
"cal_type": "relaxation"
}]
}
self.equi_path = 'confs/mp-141/relaxation/relax_task'
self.source_path = 'equi/vasp'
self.target_path = 'confs/mp-141/surface_00'
if not os.path.exists(self.equi_path):
os.makedirs(self.equi_path)
self.confs = _jdata["structures"]
self.inter_param = _jdata["interaction"]
self.prop_param = _jdata['properties']
self.surface = Surface(_jdata['properties'][0])
def make_property_instance(paramters):
"""
Make an instance of Property
"""
prop_type = paramters['type']
if prop_type == 'eos':
return EOS(paramters)
elif prop_type == 'elastic':
return Elastic(paramters)
elif prop_type == 'vacancy':
return Vacancy(paramters)
elif prop_type == 'interstitial':
return Interstitial(paramters)
elif prop_type == 'surface':
return Surface(paramters)
else:
raise RuntimeError(f'unknown property type {prop_type}')