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get_ion_reference_data_for_chemsys: fix bug in str chemsys #756

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merged 5 commits into from
May 15, 2023
Merged

get_ion_reference_data_for_chemsys: fix bug in str chemsys #756

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b66b472
get_ion_reference_data_for_chemsys: fix bug in str chemsys
rkingsbury Mar 10, 2023
5b41330
Update test_mprester.py
rkingsbury Mar 10, 2023
625d687
linting
rkingsbury Mar 10, 2023
680e2d8
Merge branch 'main' into main
munrojm May 9, 2023
0421ff5
Merge branch 'main' into main
rkingsbury May 15, 2023
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2 changes: 2 additions & 0 deletions mp_api/client/mprester.py
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Original file line number Diff line number Diff line change
Expand Up @@ -843,6 +843,8 @@ def get_ion_reference_data_for_chemsys(
"""
ion_data = self.get_ion_reference_data()

if isinstance(chemsys, str):
chemsys = chemsys.split("-")
return [d for d in ion_data if d["data"]["MajElements"] in chemsys]

def get_ion_entries(
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6 changes: 5 additions & 1 deletion tests/test_mprester.py
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Expand Up @@ -247,7 +247,11 @@ def test_get_ion_entries(self, mpr):
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
assert all(isinstance(i, IonEntry) for i in ion_entries)
assert all([isinstance(i, IonEntry) for i in ion_entries])
bi_v_entry_data = mpr.get_ion_reference_data_for_chemsys("Bi-V")
bi_data = mpr.get_ion_reference_data_for_chemsys("Bi")
v_data = mpr.get_ion_reference_data_for_chemsys("V")
assert len(bi_v_entry_data) == len(bi_data) + v_data

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