def get_composition_descriptors(comp):
if isinstance(comp, str):
comp = parse_comp(comp)
elif isinstance(comp, qmpy.Composition):
comp = comp.comp
desc = {}
for elt in elts:
desc['frac_%s' % elt] = comp.get(elt, 0)
return desc
def get_composition_descriptors(comp):
if isinstance(comp, basestring):
comp = parse_comp(comp)
elif isinstance(comp, qmpy.Composition):
comp = comp.comp
desc = {}
for elt in elts:
desc['frac_%s' % elt] = comp.get(elt,0)
return desc
def get_basic_composition_descriptors(comp):
if isinstance(comp, basestring):
comp = parse_comp(comp)
elif isinstance(comp, qmpy.Composition):
comp = comp.comp
comp = unit_comp(comp)
desc = {}
for attr in ['electronegativity', 'period', 'group',
'mass', 'atomic_radii', 'z']:
data = [ elts[elt][attr] for elt in comp ]
for func in [ max_diff, average ]:
desc['%s_%s' % (func.__doc__, attr)] = func(data)
desc['s_val'] = sum([ elts[e]['s_elec']*x for e,x in comp.items() ])
desc['p_val'] = sum([ elts[e]['p_elec']*x for e,x in comp.items() ])
desc['d_val'] = sum([ elts[e]['d_elec']*x for e,x in comp.items() ])
desc['f_val'] = sum([ elts[e]['f_elec']*x for e,x in comp.items() ])
return desc
def get_basic_composition_descriptors(comp):
if isinstance(comp, str):
comp = parse_comp(comp)
elif isinstance(comp, qmpy.Composition):
comp = comp.comp
comp = unit_comp(comp)
desc = {}
for attr in [
"electronegativity", "period", "group", "mass", "atomic_radii", "z"
]:
data = [elts[elt][attr] for elt in comp]
for func in [max_diff, average]:
desc["%s_%s" % (func.__doc__, attr)] = func(data)
desc["s_val"] = sum([elts[e]["s_elec"] * x for e, x in list(comp.items())])
desc["p_val"] = sum([elts[e]["p_elec"] * x for e, x in list(comp.items())])
desc["d_val"] = sum([elts[e]["d_elec"] * x for e, x in list(comp.items())])
desc["f_val"] = sum([elts[e]["f_elec"] * x for e, x in list(comp.items())])
return desc
