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): 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 = PhaseDiagram(self.entries) warnings.simplefilter("ignore")