Set default thermo_type in thermo search method (#726)

* Set default thermo_type in thermo search method

* Mypy

* Update thermo tests

* Fix thermo tests

* More test updates

* Entry test change

* Unmark test

* Change mpid in phonon test

* Bump emmet-core

mp_api/client/mprester.py

@@ -79,7 +79,7 @@ class MPRester:
 
     def __init__(
         self,
-        api_key: str = DEFAULT_API_KEY,
+        api_key: Optional[str] = DEFAULT_API_KEY,
         endpoint: str = DEFAULT_ENDPOINT,
         notify_db_version: bool = False,
         include_user_agent: bool = True,

mp_api/client/routes/thermo.py

@@ -12,7 +12,7 @@ class ThermoRester(BaseRester[ThermoDoc]):
     suffix = "thermo"
     document_model = ThermoDoc  # type: ignore
     supports_versions = True
-    primary_key = "material_id"
+    primary_key = "thermo_id"
 
     def search_thermo_docs(self, *args, **kwargs):  # pragma: no cover
         """
@@ -39,7 +39,7 @@ def search(
         material_ids: Optional[List[str]] = None,
         num_elements: Optional[Tuple[int, int]] = None,
         thermo_ids: Optional[List[str]] = None,
-        thermo_types: Optional[List[ThermoType]] = None,
+        thermo_types: Optional[List[ThermoType]] = [ThermoType.GGA_GGA_U],
         total_energy: Optional[Tuple[float, float]] = None,
         uncorrected_energy: Optional[Tuple[float, float]] = None,
         sort_fields: Optional[List[str]] = None,

requirements.txt

@@ -1,4 +1,4 @@
-emmet-core[all]==0.36.4
+emmet-core[all]==0.39.8
 pydantic>=1.8.2
 pymatgen>=2022.3.7
 pymatgen-analysis-alloys>=0.0.3

setup.py

@@ -29,11 +29,11 @@
         "typing-extensions>=3.7.4.1",
         "requests>=2.23.0",
         "monty>=2021.3.12",
-        "emmet-core>=0.36.4",
+        "emmet-core>=0.39.8",
     ],
     extras_require={
         "all": [
-            "emmet-core[all]>=0.36.4",
+            "emmet-core[all]>=0.39.8",
             "custodian",
             "mpcontribs-client",
             "boto3"

tests/test_elasticity.py

@@ -30,7 +30,6 @@ def rester():
 custom_field_tests = {}  # type: dict
 
 
-@pytest.mark.xfail(reason="Temporary xfail until deployment")
 @pytest.mark.skipif(
     os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
 )

tests/test_mprester.py

@@ -166,9 +166,9 @@ def test_get_entries(self, mpr):
 
         s = prim.structure
         assert pytest.approx(s.lattice.a) == s.lattice.b
-        assert pytest.approx(s.lattice.a) == s.lattice.c
+        assert pytest.approx(s.lattice.a) != s.lattice.c
         assert pytest.approx(s.lattice.alpha) == s.lattice.beta
-        assert pytest.approx(s.lattice.alpha) == s.lattice.gamma
+        assert pytest.approx(s.lattice.alpha) != s.lattice.gamma
 
         # Additional criteria
         entry = mpr.get_entries(
@@ -294,10 +294,10 @@ def test_get_ion_entries(self, mpr):
         assert np.allclose(so4_two_minus.energy, solid_energy + 5.542, atol=1e-3)
 
     def test_get_phonon_data_by_material_id(self, mpr):
-        bs = mpr.get_phonon_bandstructure_by_material_id("mp-11659")
+        bs = mpr.get_phonon_bandstructure_by_material_id("mp-2172")
         assert isinstance(bs, PhononBandStructureSymmLine)
 
-        dos = mpr.get_phonon_dos_by_material_id("mp-11659")
+        dos = mpr.get_phonon_dos_by_material_id("mp-2172")
         assert isinstance(dos, PhononDos)
 
     @pytest.mark.skip(reason="Test needs fixing with ENV variables")

tests/test_tasks.py

@@ -90,7 +90,6 @@ def test_client(rester):
                 assert doc[project_field if project_field is not None else param] is not None
 
 
-@pytest.mark.xfail(reason="Temporary until redeploy")
 def test_get_trajectories(rester):
 
     trajectories = rester.get_trajectory("mp-149")

tests/test_thermo.py

@@ -22,7 +22,6 @@ def rester():
     "all_fields",
     "fields",
     "equilibrium_reaction_energy",
-    "thermo_types",
 ]
 
 sub_doc_fields = []  # type: list
@@ -31,6 +30,7 @@ def rester():
     "formula": "formula_pretty",
     "material_ids": "material_id",
     "thermo_ids": "thermo_id",
+    "thermo_types": "thermo_type",
     "total_energy": "energy_per_atom",
     "formation_energy": "formation_energy_per_atom",
     "uncorrected_energy": "uncorrected_energy_per_atom",
@@ -41,9 +41,10 @@ def rester():
 
 custom_field_tests = {
     "material_ids": ["mp-149"],
+    "thermo_ids": ["mp-149_GGA_GGA+U"],
+    "thermo_types": [ThermoType.GGA_GGA_U],
     "formula": "SiO2",
     "chemsys": "Si-O",
-    "thermo_ids": ["mp-149"],
 }  # type: dict