class PDPlotterTest(unittest.TestCase):
def setUp(self):
entries = list(EntrySet.from_csv(os.path.join(module_dir, "pdentries_test.csv")))
self.pd_ternary = PhaseDiagram(entries)
self.plotter_ternary_mpl = PDPlotter(self.pd_ternary, backend="matplotlib")
self.plotter_ternary_plotly = PDPlotter(self.pd_ternary, backend="plotly")
entrieslio = [e for e in entries if "Fe" not in e.composition]
self.pd_binary = PhaseDiagram(entrieslio)
self.plotter_binary_mpl = PDPlotter(self.pd_binary, backend="matplotlib")
self.plotter_binary_plotly = PDPlotter(self.pd_binary, backend="plotly")
entries.append(PDEntry("C", 0))
self.pd_quaternary = PhaseDiagram(entries)
self.plotter_quaternary_mpl = PDPlotter(self.pd_quaternary, backend="matplotlib")
self.plotter_quaternary_plotly = PDPlotter(self.pd_quaternary, backend="plotly")
def test_pd_plot_data(self):
(lines, labels, unstable_entries) = self.plotter_ternary_mpl.pd_plot_data
self.assertEqual(len(lines), 22)
self.assertEqual(
len(labels),
len(self.pd_ternary.stable_entries),
"Incorrect number of lines generated!",
)
self.assertEqual(
len(unstable_entries),
len(self.pd_ternary.all_entries) - len(self.pd_ternary.stable_entries),
"Incorrect number of lines generated!",
)
(lines, labels, unstable_entries) = self.plotter_quaternary_mpl.pd_plot_data
self.assertEqual(len(lines), 33)
self.assertEqual(len(labels), len(self.pd_quaternary.stable_entries))
self.assertEqual(
len(unstable_entries),
len(self.pd_quaternary.all_entries) - len(self.pd_quaternary.stable_entries),
)
(lines, labels, unstable_entries) = self.plotter_binary_mpl.pd_plot_data
self.assertEqual(len(lines), 3)
self.assertEqual(len(labels), len(self.pd_binary.stable_entries))
def test_mpl_plots(self):
# Some very basic ("non")-tests. Just to make sure the methods are callable.
self.plotter_binary_mpl.get_plot().close()
self.plotter_ternary_mpl.get_plot().close()
self.plotter_quaternary_mpl.get_plot().close()
self.plotter_ternary_mpl.get_contour_pd_plot().close()
self.plotter_ternary_mpl.get_chempot_range_map_plot([Element("Li"), Element("O")]).close()
self.plotter_ternary_mpl.plot_element_profile(Element("O"), Composition("Li2O")).close()
def test_plotly_plots(self):
# Also very basic tests. Ensures callability and 2D vs 3D properties.
self.plotter_binary_plotly.get_plot()
self.plotter_ternary_plotly.get_plot()
self.plotter_quaternary_plotly.get_plot()
comp = Composition(phase)
# getting entry for PD Object
entry = PDEntry(comp, computed_phases[phase])
# building list of entries
entries.append(entry)
# getting PD from list of entries
pd = PhaseDiagram(entries)
# get distance from convex hull for cubic phase
comp = Composition('NaNbO3')
energy = -38.26346361
entry = PDEntry(comp, energy)
cubic_instability = pd.get_e_above_hull(entry)
pd_dict = pd.as_dict()
# Getting Plot
plt = PDPlotter(pd, show_unstable=False) # you can also try show_unstable=True
#plt_data = plt.pd_plot_data
# getting plot for chem potential - variables 'fontsize' for labels size and 'plotsize' for fig size have been added (not present in original pymatgen) to get_chempot_range_map_plot function
chem_pot_plot = plt.get_chempot_range_map_plot(
[Element("Na"), Element("Nb")], fontsize=14, plotsize=1.5)
#plt.write_image("chem_pot_{}.png".format('-'.join(system)), "png")
chem_pot_plot.savefig(f'chem_pot_{system_name}.png') # save figure
# getting plot for PD - variables 'fontsize' for labels size and plotsize for fig size have been added (not present in original pymatgen) to get_plot function
pd_plot = plt.get_plot(label_stable=True, fontsize=24, plotsize=3)
pd_plot.savefig(f'PD_{system_name}.png')
pd = PDHandler(computed_phases).phase_diagram()
pdplotter = PDPlotter(pd)
#building set of points
points_boundary = {}
for res in chempots_boundary:
points_boundary[res] = (chempots_boundary[res][Element('Na')],
chempots_boundary[res][Element('Nb')])
points_exp = {}
for res in chempots_exp:
points_exp[res] = (chempots_exp[res][Element('Na')],
chempots_exp[res][Element('Nb')])
pdplotter.get_chempot_range_map_plot([Element('Na'), Element('Nb')])
plotcustom = PDPlotterAdder(ca)
plotcustom.add_points(points_boundary)
plotcustom.add_points(points_exp)
chempot_ox = {Element('O'): chempots_exp['X1'][Element('O')]}
plotcustom.add_constant_chempot_line(
Composition('NaNbO3'),
Element('Na'),
chempot_ox,
label='$\Delta \mu_{O}$ = ' + '%s eV' %
(np.around(chempot_ox[Element("O")], decimals=2)),
color='#5782e1')
plt.legend()
plt.xlim(-3.5, 0.4)