add oxy evo tests

Author: esoteric-ephemera

mp_api/client/core/utils.py

@@ -5,6 +5,7 @@
 
 import orjson
 from emmet.core import __version__ as _EMMET_CORE_VER
+from emmet.core.mpid_ext import validate_identifier
 from monty.json import MontyDecoder
 from packaging.version import parse as parse_version
 
@@ -35,13 +36,6 @@ def _compare_emmet_ver(
         f"__{op_to_op.get(op,op)}__",
     )(parse_version(ref_version))
 
-
-if _compare_emmet_ver("0.85.0", ">="):
-    from emmet.core.mpid_ext import validate_identifier
-else:
-    validate_identifier = None
-
-
 def load_json(json_like: str | bytes, deser: bool = False, encoding: str = "utf-8"):
     """Utility to load json in consistent manner."""
     data = orjson.loads(

mp_api/client/mprester.py

@@ -11,6 +11,7 @@
 from emmet.core.mpid import MPID, AlphaID
 from emmet.core.settings import EmmetSettings
 from emmet.core.tasks import TaskDoc
+from emmet.core.types.enums import ThermoType
 from emmet.core.vasp.calc_types import CalcType
 from packaging import version
 from pymatgen.analysis.phase_diagram import PhaseDiagram
@@ -25,7 +26,7 @@
 from mp_api.client.core import BaseRester, MPRestError
 from mp_api.client.core._oxygen_evolution import OxygenEvolution
 from mp_api.client.core.settings import MAPIClientSettings
-from mp_api.client.core.utils import _compare_emmet_ver, load_json, validate_ids
+from mp_api.client.core.utils import load_json, validate_ids
 from mp_api.client.routes import GeneralStoreRester, MessagesRester, UserSettingsRester
 from mp_api.client.routes.materials import (
     AbsorptionRester,
@@ -60,11 +61,6 @@
 from mp_api.client.routes.materials.materials import MaterialsRester
 from mp_api.client.routes.molecules import MoleculeRester
 
-if _compare_emmet_ver("0.85.0", ">="):
-    from emmet.core.types.enums import ThermoType
-else:
-    from emmet.core.thermo import ThermoType
-
 if TYPE_CHECKING:
     from typing import Any, Literal
 

mp_api/client/routes/materials/thermo.py

@@ -4,16 +4,12 @@
 
 import numpy as np
 from emmet.core.thermo import ThermoDoc
+from emmet.core.types.enums import ThermoType
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.core import Element
 
 from mp_api.client.core import BaseRester
-from mp_api.client.core.utils import _compare_emmet_ver, load_json, validate_ids
-
-if _compare_emmet_ver("0.85.0", ">="):
-    from emmet.core.types.enums import ThermoType
-else:
-    from emmet.core.thermo import ThermoType
+from mp_api.client.core.utils import load_json, validate_ids
 
 
 class ThermoRester(BaseRester):

mp_api/client/routes/materials/xas.py

@@ -9,17 +9,7 @@
 from mp_api.client.core.utils import validate_ids
 
 if TYPE_CHECKING:
-    from mp_api.client.core.utils import _compare_emmet_ver
-
-    if _compare_emmet_ver("0.85.0", ">="):
-        from emmet.core.types.enums import XasEdge, XasType
-    else:
-        from emmet.core.xas import (
-            Edge as XasEdge,
-        )
-        from emmet.core.xas import (
-            Type as XasType,
-        )
+   from emmet.core.types.enums import XasEdge, XasType
 
 
 class XASRester(BaseRester):

tests/materials/test_thermo.py

@@ -2,16 +2,10 @@
 from core_function import client_search_testing
 
 import pytest
+from emmet.core.types.enums import ThermoType
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 
 from mp_api.client.routes.materials.thermo import ThermoRester
-from mp_api.client.core.utils import _compare_emmet_ver
-
-if _compare_emmet_ver("0.85.0", ">="):
-    from emmet.core.types.enums import ThermoType
-else:
-    from emmet.core.thermo import ThermoType
-
 
 @pytest.fixture
 def rester():

tests/materials/test_xas.py

@@ -2,18 +2,11 @@
 from core_function import client_search_testing
 
 import pytest
+
+from emmet.core.types.enums import XasEdge, XasType
 from pymatgen.core.periodic_table import Element
 
 from mp_api.client.routes.materials.xas import XASRester
-from mp_api.client.core.utils import _compare_emmet_ver
-
-if _compare_emmet_ver("0.85.0", ">="):
-    from emmet.core.types.enums import XasEdge, XasType
-else:
-    from emmet.core.xas import (
-        Type as XasType,
-        Edge as XasEdge,
-    )
 
 
 @pytest.fixture

tests/test_mprester.py

@@ -5,12 +5,17 @@
 
 import numpy as np
 import pytest
+from emmet.core.mpid import MPID, AlphaID
 from emmet.core.tasks import TaskDoc
 from emmet.core.vasp.calc_types import CalcType
+from emmet.core.phonon import PhononDOS, PhononBS
+from emmet.core.types.enums import ThermoType
+
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.analysis.pourbaix_diagram import IonEntry, PourbaixDiagram, PourbaixEntry
 from pymatgen.analysis.wulff import WulffShape
 from pymatgen.core import SETTINGS
+from pymatgen.core.composition import Composition
 from pymatgen.core.ion import Ion
 from pymatgen.core.periodic_table import Element
 from pymatgen.electronic_structure.bandstructure import (
@@ -26,17 +31,10 @@
 from pymatgen.entries.computed_entries import ComputedEntry, GibbsComputedStructureEntry
 from pymatgen.io.cif import CifParser
 from pymatgen.io.vasp import Chgcar
-from emmet.core.phonon import PhononDOS, PhononBS
 
 from mp_api.client import MPRester
 from mp_api.client.core.client import MPRestError
 from mp_api.client.core.settings import MAPIClientSettings
-from mp_api.client.core.utils import _compare_emmet_ver
-
-if _compare_emmet_ver("0.85.0", ">="):
-    from emmet.core.types.enums import ThermoType
-else:
-    from emmet.core.thermo import ThermoType
 
 
 @pytest.fixture()
@@ -361,6 +359,9 @@ def test_get_api_key_endpoint_from_env_var(self, monkeypatch: pytest.MonkeyPatch
         assert MPRester().api_key == self.fake_mp_api_key
         assert MPRester().endpoint == self.default_endpoint
 
+        monkeypatch.setenv("MP_API_ENDPOINT", self.default_endpoint[:-1])
+        assert MPRester().endpoint.endswith("/")
+
     def test_get_api_key_endpoint_from_settings(self, monkeypatch: pytest.MonkeyPatch):
         """Test environment variable "MP_API_KEY" is not set and
         get "PMG_MAPI_KEY" from "SETTINGS".
@@ -522,3 +523,34 @@ def test_get_stability(self, chemsys, thermo_type):
                         data = dct
                         break
                 assert pd.get_e_above_hull(entry) == pytest.approx(data["e_above_hull"])
+
+    @pytest.mark.parametrize(
+        "mpid, working_ion, thermo_type",
+        [
+            ("mp-1248282","Al", ThermoType.GGA_GGA_U),
+            (MPID("mp-1248282"),Element.Al, "R2SCAN"),
+            (AlphaID("mp-1248282"),"Al",ThermoType.GGA_GGA_U_R2SCAN),
+        ]
+    )
+    def test_oxygen_evolution(self, mpid, working_ion, thermo_type, mpr):
+        # Ensure oxygen evolution data has the anticipated schema
+        # and is robust to different permutations of input
+
+        oxy_evo = mpr.get_oxygen_evolution(
+            mpid, working_ion, thermo_type = thermo_type
+        )
+        assert all(
+            isinstance(entry.get(k),np.ndarray)
+            for entry in oxy_evo.values()
+            for k in ("mu","evolution","temperature","reaction")
+        )
+        assert all(Composition(k).formula == k for k in oxy_evo)
+
+    def test_oxygen_evolution_bad_input(self,mpr):
+        # Ensure oxygen evolution fails gracefully if no O present
+        # or no insertion electrode data
+        with pytest.raises(ValueError,match="No oxygen in the host"):
+            _ = mpr.get_oxygen_evolution("mp-2207",Element.K)
+
+        with pytest.raises(ValueError, match="No available insertion electrode data"):
+            _ = mpr.get_oxygen_evolution("mp-2207","Al")