def _test_from_pm(self):
"""
MPのデータをプロット
"""
ent_list = []
mpr = MPRester("WTxsDhRV7g2Mcbqw")
composition = ['Fe', 'Ni', 'Si']
entries = mpr.get_entries_in_chemsys(composition)
for entry in entries:
formula = entry.as_dict()['data']['unit_cell_formula']
formation_e = entry.as_dict()['data']['formation_energy_per_atom']
if formation_e <= 0:
single_data = []
sum_atoms = 0
for elements, index in formula.items():
sum_atoms += index
for element in composition:
try:
single_data.append(formula[element] / sum_atoms)
except KeyError:
single_data.append(0)
single_data.append(formation_e * 96.485344520851)
ent_list.append(single_data)
initial_base = [[x[0], x[1], x[3]] for x in ent_list[0:3]]
not_base = [[x[0], x[1], x[3]] for x in ent_list[3:]]
fig = pylab.figure()
ax = Axes3D(fig)
convex_hull.draw_convex_hull(ax, initial_base, not_base,
['Fe', 'Ni', 'Si'], [-60, 5],
color='magenta')
#pint(not_base)
pylab.show()
def _test_draw_convex_hull(self):
data = pylab.loadtxt(self.path, comments="#")
initial_base = [list(x) for x in data[0:3, [0, 2, 3]]]
not_base = [list(x) for x in data[3:, [0, 2, 3]]]
fig = pylab.figure()
ax = Axes3D(fig)
convex_hull.draw_convex_hull(ax, initial_base, not_base, ["Fe", "Ni", "Si"], [-60, 5])
# pint(not_base)
pylab.show()
def test_ternary(self):
out = uspex.Output(os.path.join(self.path3, 'OUTPUT.txt'))
aux = uspex.Auxiliary.from_file(self.path3)
aux.ternary()
initial_base, not_bases, meta_stables = aux.separate_bases()
fig = pylab.figure()
ax = Axes3D(fig)
with open('/Users/enoki/pickle', 'wb') as wbfile:
data = pickle.dump(meta_stables, wbfile)
convex_hull.draw_convex_hull(ax, initial_base, not_bases,
out.elements, [-60, 5])
pylab.show()
def test_ternary(self):
out = uspex.Output(os.path.join(self.path3, 'OUTPUT.txt'))
aux = uspex.Auxiliary.from_file(self.path3)
aux.ternary()
initial_base, not_bases, meta_stables = aux.separate_bases()
ax = convex_hull.draw_convex_hull(initial_base, not_bases,
out.elements, [-60, 5])
pylab.show()
def test_convex(self):
"""
アニメーション
"""
base_list = [os.path.join(self.path, "Fe")]
# FeNi3 = GibbsWithComp.from_dirc(os.path.join(self.path, 'Fe3Ni_L12'))
base_list.append(os.path.join(self.path, "Ni"))
base_list.append(os.path.join(self.path, "Si"))
ref = References.from_directories(base_list)
compounds = glob.glob(os.path.join(self.path, "*", "gibbs-temperature.dat"))
compounds = [os.path.dirname(x) for x in compounds]
fig = pylab.figure()
ax = Axes3D(fig)
i = 0
elems = ["Fe", "Ni", "Si"]
pressure = 0
for i in [0, 2]:
temp_list = [0, 1000, 0]
temp = temp_list[i]
pres_list = [0, 0, 10]
pressure = pres_list[i]
bases = []
for base in base_list:
mwc = MurnaghanWithComp.from_directory(base)
ent = Enthalpy(mwc, ref)
ent["enthalpy"] = ent.enthalpy(pressure)
bases.append(ent.atT_with_comp(temp, elems))
bases[-1][-1] *= 96.485344520851
not_bases = []
for compound in compounds:
mwc = MurnaghanWithComp.from_directory(compound)
ent = Enthalpy(mwc, ref)
ent["enthalpy"] = ent.enthalpy(pressure)
not_bases.append(ent.atT_with_comp(temp, elems))
not_bases[-1][-1] *= 96.485344520851
mwc = MurnaghanWithComp.from_directory(os.path.join(self.path, "Fe2NiSi_5to10"))
ent = Enthalpy(mwc, ref)
ent["enthalpy"] = ent.enthalpy(pressure)
heusler = ent.atT_with_comp(temp, elems)
heusler[-1] *= 96.485344520851
not_bases.remove(bases[0])
not_bases.remove(bases[1])
not_bases.remove(bases[2])
tri = FindGS.collect_base_triangles(bases, not_bases)
fromgs = FindGS.fromGround(tri, [heusler])
print("{0} {1} {2}".format(temp, fromgs[0][2], heusler[-1]))
color = ["blue", "magenta", "green"]
convex_hull.draw_convex_hull(ax, bases, not_bases, ["Fe", "Ni", "Si"], [-80, 5], color=color[i])
i += 1
def animate(i):
ax.view_init(30, 2 * i)
fig.canvas.draw()
FFwriter = animation.FFMpegWriter(fps=15, metadata=dict(artist="Me"), bitrate=1800)
anim = animation.FuncAnimation(fig, animate, frames=180, interval=1, blit=False)
anim.save("test.mp4", writer=FFwriter)
pylab.show()