def input_handling(args):
comp1 = Composition(args.composition_1)
comp2 = Composition(args.composition_2)
entry1 = VirtualEntry.from_composition(comp1)
entry2 = VirtualEntry.from_composition(comp2)
entry1.stabilize()
entry2.stabilize()
entry1.energy_correction(args.e1)
entry2.energy_correction(args.e2)
return entry1, entry2
def get_phase_equilibria_from_composition(args):
"""
Provides the phase equilibria of a phase with given composition
"""
comp = Composition(args.composition)
entry = VirtualEntry.from_composition(comp)
print(entry.get_printable_PE_data_in_pd())
return 0
def get_gppd_entries(self, open_el):
if open_el in (self.entry1.composition +
self.entry2.composition).keys():
gppd_entries = self.PDEntries
else:
comp = self.entry1.composition + self.entry2.composition + Composition(
open_el.symbol)
gppd_entries = VirtualEntry.from_composition(
comp).get_GPPD_entries(open_el)
return gppd_entries
def get_phase_evolution_profile(args):
"""
Provides the phase equilibria and decomposition energy evolution process of a phase when open to a specific element
Chemical potential is referenced to pure phase of open element.
"""
comp = Composition(args.composition)
entry = VirtualEntry.from_composition(comp)
oe = args.open_element
entry.stabilize()
print(entry.get_printable_evolution_profile(oe, allowpmu=args.posmu))
return 0
def __init__(self, entry1, entry2, entries=None, sup_el=None):
comp1 = entry1.composition
comp2 = entry2.composition
norm1 = 1.0 / entry1.composition.num_atoms
norm2 = 1.0 / entry2.composition.num_atoms
self.entry1 = VirtualEntry.from_composition(entry1.composition * norm1,
energy=entry1.energy *
norm1,
name=comp1.reduced_formula)
self.entry2 = VirtualEntry.from_composition(entry2.composition * norm2,
energy=entry2.energy *
norm2,
name=comp2.reduced_formula)
if not entries:
entry_mix = VirtualEntry.from_composition(comp1 + comp2)
entries = entry_mix.get_PD_entries(sup_el=sup_el)
entries += [entry1, entry2]
self.PDEntries = entries
self.PD = PhaseDiagram(entries)
def get_phase_equilibria_and_decomposition_energy_under_mu_from_composition(
args):
"""
Provide the phase equilibria and decomposition energy when open to one element with given miu
Chemical potential is referenced to pure phase of open element.
"""
comp = Composition(args.composition)
chempot = {args.open_element: args.chemical_potential}
entry = VirtualEntry.from_composition(comp)
entry.stabilize()
print(
entry.get_printable_PE_and_decomposition_in_gppd(chempot,
entries=None))
return 0
def plot_vc(args):
"""
Get the plot data of voltage profile.
"""
comp = Composition(args.composition)
entry = VirtualEntry.from_composition(comp)
oe = args.open_element
entry.stabilize()
common_working_ions = dict(Li=1, Na=1, K=1, Mg=2, Ca=2, Al=3)
valence = args.valence if args.valence else common_working_ions[oe]
oe_list, v_list = entry.get_vc_plot_data(oe,
valence=valence,
allowpmu=args.posmu)
print(entry.get_printable_vc_plot_data(oe, oe_list, v_list))
entry.get_voltage_profile_plot(oe, oe_list, v_list, valence).show()