open_element_all = Element("O")
mpr = MPRester("######")
mp_entries = mpr.get_entries_in_chemsys(['Li', 'Ca', 'O'],
compatible_only=True)
pd = PhaseDiagramOpenAnalyzer(mp_entries[0], open_element_all)
entries.extend(mp_entries)
# Process entries using the MaterialsProjectCompatibility
compat = MaterialsProjectCompatibility()
entries = compat.process_entries(entries)
#explanation_output = open("explain.txt",'w')
entries_output = open("entries.txt", 'w')
compat.explain(entries[0])
#print(entries, file=entries_output)
# pd2 = PhaseDiagram(entries)
chempot_list = pd2.get_transition_chempots(open_element_all)
pd_index = 0
# cria um dicionário
chempot_range_of_each_phase = {}
for particular_phase_diagram in all_phase_diagrams:
# recebe o potencial químico
chempot = chempot_list[pd_index]
if pd_index is not number_of_phase_diagrams - 1:
next_chempot = chempot_list[pd_index + 1]
else:
def get_phase_diagram_data(self):
"""
Returns grand potential phase diagram data to external plot
Assumes openelement specific element equals None
:return: Data to external plot
"""
open_elements_specific = None
open_element_all = Element(self.open_element)
mpr = MPRester(settings.apiKey)
drone = VaspToComputedEntryDrone()
queen = BorgQueen(drone, rootpath=".")
entries = queen.get_data()
# Get data to make phase diagram
mp_entries = mpr.get_entries_in_chemsys(self.system,
compatible_only=True)
entries.extend(mp_entries)
compat = MaterialsProjectCompatibility()
entries = compat.process_entries(entries)
#explanation_output = open("explain.txt",'w')
#entries_output = open("entries.txt", 'w')
compat.explain(entries[0])
#print(entries, file=entries_output)
if open_elements_specific:
gcpd = GrandPotentialPhaseDiagram(entries, open_elements_specific)
self.plot_phase_diagram(gcpd, False)
self.analyze_phase_diagram(gcpd)
if open_element_all:
pd = PhaseDiagram(entries)
chempots = pd.get_transition_chempots(open_element_all)
# print(chempots)
#all_gcpds = list()
toplot = []
# dic = {}
for idx in range(len(chempots)):
if idx == len(chempots) - 1:
avgchempot = chempots[idx] - 0.1
else:
avgchempot = 0.5 * (chempots[idx] + chempots[idx + 1])
gcpd = GrandPotentialPhaseDiagram(
entries, {open_element_all: avgchempot}, pd.elements)
# min_chempot = None if idx == len(
# chempots) - 1 else chempots[idx + 1]
# max_chempot = chempots[idx]
#gcpd = GrandPotentialPhaseDiagram(entries, {open_element_all: max_chempot}, pd.elements)
toplot.append(self.get_grand_potential_phase_diagram(gcpd))
# toplot.append(max_chempot)
#self.plot_phase_diagram(gcpd, False)
#print({open_element_all: max_chempot})
all_phase_diagrams = toplot
# print(all_phase_diagrams)
number_of_phase_diagrams = len(all_phase_diagrams)
#pd3 = PhaseDiagram(entries)
chempot_list = pd.get_transition_chempots(open_element_all)
pd_index = 0
chempots_range_of_each_phase = {}
for particular_phase_diagram in all_phase_diagrams:
chempot = chempot_list[pd_index]
if pd_index is not number_of_phase_diagrams - 1:
next_chempot = chempot_list[pd_index + 1]
else:
next_chempot = chempot_list[pd_index] - 2.0
chempot_range = [chempot, next_chempot]
phases_list = particular_phase_diagram[0]
for phase in phases_list:
if phase in chempots_range_of_each_phase.keys():
chempots_range_of_each_phase[phase][1] = next_chempot.copy(
)
else:
chempots_range_of_each_phase[phase] = chempot_range.copy()
pd_index = pd_index + 1
return chempots_range_of_each_phase
def get_phase_diagram_data(self):
"""
Returns grand potential phase diagram data to external plot
Assumes openelement specific element equals None
:return: Data to external plot
"""
open_elements_specific = None
open_element_all = Element(self.open_element)
mpr = MPRester("key")
# import do dados dos arquivos tipo vasp
drone = VaspToComputedEntryDrone()
queen = BorgQueen(drone, rootpath=".")
entries = queen.get_data()
# Get data to make phase diagram
mp_entries = mpr.get_entries_in_chemsys(self.system,
compatible_only=True)
entries.extend(mp_entries)
compat = MaterialsProjectCompatibility()
entries = compat.process_entries(entries)
#explanation_output = open("explain.txt",'w')
entries_output = open("entries.txt", 'w')
compat.explain(entries[0])
print(entries, file=entries_output)
#print(entries)
if open_elements_specific:
gcpd = GrandPotentialPhaseDiagram(entries, open_elements_specific)
self.plot_phase_diagram(gcpd, False)
self.analyze_phase_diagram(gcpd)
if open_element_all:
pd = PhaseDiagram(entries)
chempots = pd.get_transition_chempots(open_element_all)
#print(chempots)
#all_gcpds = list()
toplot = []
# dic = {}
for idx in range(len(chempots)):
if idx == len(chempots) - 1:
avgchempot = chempots[idx] - 0.1
else:
avgchempot = 0.5 * (chempots[idx] + chempots[idx + 1])
gcpd = GrandPotentialPhaseDiagram(
entries, {open_element_all: avgchempot}, pd.elements)
# toplot.append(self.get_grand_potential_phase_diagram(gcpd))
min_chempot = None if idx == len(chempots) - 1 else chempots[
idx + 1]
max_chempot = chempots[idx]
#gcpd = GrandPotentialPhaseDiagram(entries, {open_element_all: max_chempot}, pd.elements)
toplot.append(self.get_grand_potential_phase_diagram(gcpd))
#toplot.append(max_chempot)
#self.plot_phase_diagram(gcpd, False)
#print({open_element_all: max_chempot})
# Data to plot phase diagram
return toplot
import re
from pymatgen.entries.computed_entries import ComputedEntry
from pymatgen.entries.compatibility import MaterialsProjectCompatibility
from pymatgen import MPRester #REST API的适配器
#To do our testing, let's use the MPRester to get a sample computed entry from the Materials Project.
m = MPRester("S3lw1QomLO8bTiT7") #将API 秘钥输入适配器中，并且初始化适配器
entries = m.get_entries("LiFePO4")
entry = entries[0]
compat = MaterialsProjectCompatibility(
) #实现了GGA / GGA + U混合方案，允许混合条目，这应仅用于使用MaterialsProject参数进行VASP计算
compat.explain(entry) #打印显示出entry中的信息
