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Emmet bump #466

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merged 2 commits into from
Dec 21, 2021
+4 −18
Merged

Emmet bump #466

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fc692dc
Emmet bump
Dec 21, 2021
88e6b70
Fix tests
Dec 21, 2021
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2 changes: 1 addition & 1 deletion requirements.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,6 @@ typing-extensions==4.0.1
maggma==0.38.1
requests==2.26.0
monty==2021.12.1
emmet-core==0.18.0
emmet-core==0.19.1
ratelimit==2.2.1
mpcontribs-client>=3.14.3
20 changes: 3 additions & 17 deletions tests/test_mprester.py
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Expand Up @@ -173,28 +173,14 @@ def test_get_pourbaix_entries(self, mpr):
# Ensure entries are pourbaix compatible
PourbaixDiagram(pbx_entries)

def test_get_ion_reference_data(self, mpr):
ion_data = mpr.get_ion_reference_data("Ti")
assert len(ion_data) == 5

ion_data = mpr.get_ion_reference_data(["Ti", "O"])
assert len(ion_data) == 5

def test_get_ion_entries(self, mpr):
entries = mpr.get_entries_in_chemsys("Ti-O-H")
pd = PhaseDiagram(entries)
ion_entries = mpr.get_ion_entries(pd)
ion_entry_data = mpr.get_ion_reference_data_for_chemsys("Ti-O-H")
ion_entries = mpr.get_ion_entries(pd, ion_entry_data)
assert len(ion_entries) == 5

# also test passing ion data as a kwarg
ion_data = mpr.get_ion_reference_data("Ti")
ion_entries2 = mpr.get_ion_entries(pd, ion_ref_data=ion_data)
assert len(ion_entries2) == len(ion_data)

for e1, e2 in zip(ion_entries, ion_entries2):
assert e1.energy == e2.energy
assert isinstance(e1, IonEntry)
assert isinstance(e2, IonEntry)
assert isinstance(ion_entries[0], IonEntry)

# test an incomplete phase diagram
entries = mpr.get_entries_in_chemsys("Ti-O")
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