def setup_species(self):
"""extract species from vasp objects to make one list for whole set of systems"""
from nlep import getx_from_specie, set_nlep_fromx
self.species = {}
for s in self.systems:
for symbol, specie in s.objective.vasp.species.items():
# print "system symbol is", symbol
self.species[symbol] = specie
idx = 0
self.species_dict = {}
for symbol, specie in self.species.items():
# print symbol, specie
xspan = len(getx_from_specie(specie))
spec = SpecRec(symbol, specie, idx, idx + xspan)
idx += xspan
self.species_dict[symbol] = spec
def setup_species(self):
"""extract species from vasp objects to make one list for whole set of systems"""
from nlep import getx_from_specie, set_nlep_fromx
self.species = {}
for s in self.systems:
for symbol, specie in s.objective.vasp.species.items():
# print "system symbol is", symbol
self.species[symbol] = specie
idx = 0
self.species_dict = {}
for symbol, specie in self.species.items():
# print symbol, specie
xspan = len(getx_from_specie(specie))
spec = SpecRec(symbol, specie, idx, idx+xspan)
idx += xspan
self.species_dict[symbol] = spec
def get_nlep_params_x(self):
from nlep import getx_from_specie, set_nlep_fromx
x = []
for symbol, specie in self.species.items():
x += getx_from_specie(specie)
return x
def get_nlep_params_x(self):
from nlep import getx_from_specie, set_nlep_fromx
x = []
for symbol, specie in self.species.items():
x += getx_from_specie(specie)
return x