def plot_phase_diagram(pd, show_unstable=False):
"""
Plot phase diagram for an specific composite
:param pd:
:param show_unstable:
"""
plotter = PDPlotter(pd, show_unstable=show_unstable)
plotter.show()
def plot(self, show_unstable=True, show=True):
"""
Plot phase diagram.
Args:
show_unstable (float): Whether unstable phases will be plotted as
well as red crosses. If a number > 0 is entered, all phases with
ehull < show_unstable will be shown.
show: True to show plot.
Return: plotter object.
"""
from pymatgen.analysis.phase_diagram import PDPlotter
plotter = PDPlotter(self.phasediagram, show_unstable=show_unstable)
if show:
plotter.show()
return plotter
def plot(self, show_unstable=True, show=True):
"""
Plot phase diagram.
Args:
show_unstable (float): Whether unstable phases will be plotted as
well as red crosses. If a number > 0 is entered, all phases with
ehull < show_unstable will be shown.
show: True to show plot.
Return:
plotter object.
"""
from pymatgen.analysis.phase_diagram import PDPlotter
plotter = PDPlotter(self.phasediagram, show_unstable=show_unstable)
if show:
plotter.show()
return plotter
for match, header in search:
total_energy_result = match[0]
print("Total energy for: " + str(total_energy_result.structure.formula) +
" (" + total_energy_result.structure.uc_formula + ") " + " is " +
str(total_energy_result.total_energy))
entries += [
ComputedEntry(str(total_energy_result.structure.uc_formula),
float(total_energy_result.total_energy))
]
# import random
# for i in range(100):
# ca=random.choice(range(10))
# ti=random.choice(range(10))
# o=random.choice(range(10))
# s=ca+ti+o
# form = 'Ca'+str(ca)+'Ti'+str(ti)+'O'+str(o)
# entries += [ComputedEntry(form, random.randrange(-10,0)*s)]
if len(entries) == 0:
sys.exit(
"entries list is empty! Your sqlite database is missing total energies."
)
else:
for row in entries:
print(entries)
pd = PhaseDiagram(entries)
plotter = PDPlotter(pd, show_unstable=False)
plotter.show()
def plot_pd(pd, show_unstable=False):
plotter = PDPlotter(pd, show_unstable=show_unstable)
# plotter = PDPlotter(pd, show_unstable=0.03)
plotter.show()
