def process_item(self, item):
"""
Process the list of entries into a phase diagram
Args:
item (set(entry)): a list of entries to process into a phase diagram
Returns:
[dict]: a list of thermo dictionaries to update thermo with
"""
entries = self.__compat.process_entries(item)
try:
pd = PhaseDiagram(entries)
analyzer = PDAnalyzer(pd)
docs = []
for e in entries:
(decomp, ehull) = \
analyzer.get_decomp_and_e_above_hull(e)
d = {"material_id": e.entry_id}
d["thermo"] = {}
d["thermo"][
"formation_energy_per_atom"] = pd.get_form_energy_per_atom(
e)
d["thermo"]["e_above_hull"] = ehull
d["thermo"]["is_stable"] = e in stable_entries
d["thermo"][
"eq_reaction_e"] = analyzer.get_equilibrium_reaction_energy(
e)
d["thermo"]["decomposes_to"] = [{
"material_id": de.entry_id,
"formula": de.composition.formula,
"amount": amt
} for de, amt in decomp.items()]
docs.append(d)
except PhaseDiagramError as p:
self.__logger.warning("Phase diagram error: {}".format(p))
return []
return docs
# # visualize quaternary phase diagrams
# plotter_lda = PDPlotter(pd_lda,show_unstable = 200)
# plotter_lda.show()
# plotter_pbe = PDPlotter(pd_pbe,show_unstable = 200)
# plotter_pbe.show()
#
# printing results of the phase diagram
data_lda = collections.defaultdict(list)
data_pbe = collections.defaultdict(list)
print("LDA Phase diagram")
for e in entries_lda:
decomp, ehull = a_lda.get_decomp_and_e_above_hull(e)
formen = pd_lda.get_form_energy_per_atom(e)
data_lda["Composition"].append(e.composition.reduced_formula)
data_lda["Ehull (meV/atom)"].append(ehull * 13.605698066 * 1000)
data_lda["Decomposition"].append(" + ".join(
["%.2f %s" % (v, k.composition.formula) for k, v in decomp.items()]))
data_lda["Formation Energy (eV/atom)"].append(formen * 13.605698066)
df1 = DataFrame(data_lda,
columns=[
"Composition", "Ehull (meV/atom)",
"Formation Energy (eV/atom)", "Decomposition"
])
print(df1)
print(" ")
print(" ")
ll = line.tolist()
else:
ll = line
lt = [[ll[0][0], ll[1][0]], [ll[0][1], ll[1][1]]]
lines_array.append(lt)
result["lines"] = lines_array
# stable labels
labels_array = []
for a in phase.stable_entries:
a_dict = dict()
a_dict["materialid"] = a.entry_id
a_dict["name"] = a.name
a_dict["formation_energy_per_atom"] = phase.get_form_energy_per_atom(a)
a_dict["is_element"] = True
for coord, entry in stable.items():
if a.name == entry.name:
a_dict["x"] = coord[0]
a_dict["y"] = coord[1]
# decomp, e_above_hull 받기
decomp, e_above_hull = pda.get_decomp_and_e_above_hull(a)
#pretty_decomp = [("{}:{}".format(k.composition.reduced_formula, k.entry_id), round(v, 2)) for k, v in decomp.items()]
a_dict["reduced_formula"] = a.composition.reduced_formula
a_dict["e_above_hull"] = e_above_hull
#a_dict["pretty_decomp"] = pretty_decomp
labels_array.append(a_dict)
