class ReactionDiagramTest(unittest.TestCase):
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 test_get_compound_pd(self):
self.rd.get_compound_pd()
def test_formula(self):
for e in self.rd.rxn_entries:
self.assertIn(Element.V, e.composition)
self.assertIn(Element.O, e.composition)
self.assertIn(Element.C, e.composition)
self.assertIn(Element.P, e.composition)
self.assertIn(Element.H, e.composition)
class ReactionDiagramTest(unittest.TestCase):
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 test_get_compound_pd(self):
self.rd.get_compound_pd()
def test_formula(self):
for e in self.rd.rxn_entries:
self.assertIn(Element.V, e.composition)
self.assertIn(Element.O, e.composition)
self.assertIn(Element.C, e.composition)
self.assertIn(Element.P, e.composition)
self.assertIn(Element.H, e.composition)
[e.composition.reduced_formula for e in self.rd.rxn_entries]
expected_formula = [
"V0.12707182P0.12707182H0.0441989C0.03314917O0.66850829",
"V0.125P0.125H0.05C0.0375O0.6625",
"V0.12230216P0.12230216H0.05755396C0.04316547O0.65467626",
"V0.11340206P0.11340206H0.08247423C0.06185567O0.62886598",
"V0.11267606P0.11267606H0.08450704C0.06338028O0.62676056",
"V0.11229947P0.11229947H0.0855615C0.06417112O0.62566845",
"V0.09677419P0.09677419H0.12903226C0.09677419O0.58064516",
"V0.05882353P0.05882353H0.23529412C0.17647059O0.47058824",
"V0.04225352P0.04225352H0.28169014C0.21126761O0.42253521",
]