def setUp(self):
module_dir = os.path.dirname(os.path.abspath(__file__))
self.entries = list(EntrySet.from_csv(os.path.join(module_dir, "reaction_entries_test.csv")).entries)
for e in self.entries:
if e.composition.reduced_formula == "VPO5":
entry1 = e
elif e.composition.reduced_formula == "H4(CO)3":
entry2 = e
self.rd = ReactionDiagram(entry1=entry1, entry2=entry2, all_entries=self.entries[2:])
def setUp(self):
entries = list(EntrySet.from_csv(os.path.join(module_dir, "pdentries_test.csv")))
self.pd = PhaseDiagram(entries)
self.plotter = PDPlotter(self.pd, show_unstable=True)
entrieslio = [e for e in entries
if "Fe" not in e.composition]
self.pd_formation = PhaseDiagram(entrieslio)
self.plotter_formation = PDPlotter(self.pd_formation, show_unstable=0.1)
entries.append(PDEntry("C", 0))
self.pd3d = PhaseDiagram(entries)
self.plotter3d = PDPlotter(self.pd3d, show_unstable=0.1)
def setUp(self):
entries = list(EntrySet.from_csv(os.path.join(module_dir, "pdentries_test.csv")))
self.pd = PhaseDiagram(entries)
self.plotter = PDPlotter(self.pd, show_unstable=True)
entrieslio = [e for e in entries
if "Fe" not in e.composition]
self.pd_formation = PhaseDiagram(entrieslio)
self.plotter_formation = PDPlotter(self.pd_formation, show_unstable=0.1)
entries.append(PDEntry("C", 0))
self.pd3d = PhaseDiagram(entries)
self.plotter3d = PDPlotter(self.pd3d, show_unstable=0.1)
def setUp(self):
module_dir = os.path.dirname(os.path.abspath(__file__))
self.entries = list(EntrySet.from_csv(
os.path.join(module_dir, "reaction_entries_test.csv")).entries)
for e in self.entries:
if e.composition.reduced_formula == "VPO5":
entry1 = e
elif e.composition.reduced_formula == "H4(CO)3":
entry2 = e
self.rd = ReactionDiagram(entry1=entry1,
entry2=entry2,
all_entries=self.entries[2:])
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir /
"pdentries_test.csv"))
self.cpd_ternary = ChemicalPotentialDiagram(entries=self.entries,
default_min_limit=-25)
elements = [Element("Fe"), Element("O")]
binary_entries = list(
filter(
lambda e: set(e.composition.elements).issubset(elements),
self.entries,
))
self.cpd_binary = ChemicalPotentialDiagram(entries=binary_entries,
default_min_limit=-25)
warnings.simplefilter("ignore")
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_read_csv(self):
entries = EntrySet.from_csv(str(module_dir / "pdentries_test.csv"))
self.assertEqual(entries.chemsys, {"Li", "Fe", "O"}, "Wrong elements!")
self.assertEqual(len(entries), 492, "Wrong number of entries!")
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir /
"pdentries_test.csv"))
self.pd = CompoundPhaseDiagram(
self.entries,
[Composition("Li2O"), Composition("Fe2O3")])
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir /
"pdentries_test.csv"))
self.pd = BasePhaseDiagram.from_entries(self.entries)
warnings.simplefilter("ignore")
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir /
"pdentries_test.csv"))
self.pd = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -5})
self.pd6 = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -6})
def test_read_csv(self):
entries = EntrySet.from_csv(str(module_dir / "pdentries_test.csv"))
self.assertEqual(entries.chemsys, {'Li', 'Fe', 'O'},
"Wrong elements!")
self.assertEqual(len(entries), 492, "Wrong number of entries!")
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir / "pdentries_test.csv"))
self.pd = CompoundPhaseDiagram(self.entries, [Composition("Li2O"),
Composition("Fe2O3")])
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir / "pdentries_test.csv"))
self.pd = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -5})
self.pd6 = GrandPotentialPhaseDiagram(self.entries, {Element("O"): -6})
def setUp(self):
self.entries = EntrySet.from_csv(str(module_dir / "pdentries_test.csv"))
self.pd = PhaseDiagram(self.entries)
warnings.simplefilter("ignore")
