From b66b4726aac83621f5d0aad78f15151bc52e5453 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Fri, 10 Mar 2023 12:04:32 -0800 Subject: [PATCH 1/3] get_ion_reference_data_for_chemsys: fix bug in str chemsys --- mp_api/client/mprester.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index c4e4a4334..d0056761b 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -749,7 +749,9 @@ def get_ion_reference_data_for_chemsys(self, chemsys: Union[str, List]) -> List[ """ 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(self, pd: PhaseDiagram, ion_ref_data: List[dict] = None) -> List[IonEntry]: From 5b4133039d86eafb4d001aca64c50aa55fa94105 Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Fri, 10 Mar 2023 12:07:23 -0800 Subject: [PATCH 2/3] Update test_mprester.py --- tests/test_mprester.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/tests/test_mprester.py b/tests/test_mprester.py index 84587486a..12aef3402 100644 --- a/tests/test_mprester.py +++ b/tests/test_mprester.py @@ -254,6 +254,10 @@ def test_get_ion_entries(self, mpr): 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]) + 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") From 625d687d45f55690afd7344888a9654700692acd Mon Sep 17 00:00:00 2001 From: Ryan Kingsbury Date: Fri, 10 Mar 2023 12:08:43 -0800 Subject: [PATCH 3/3] linting --- mp_api/client/mprester.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mp_api/client/mprester.py b/mp_api/client/mprester.py index d0056761b..9116c598f 100644 --- a/mp_api/client/mprester.py +++ b/mp_api/client/mprester.py @@ -749,7 +749,7 @@ def get_ion_reference_data_for_chemsys(self, chemsys: Union[str, List]) -> List[ """ 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]