Hint schemes added to materials and summary (#446)

* Add hint schemes to summary and materials * Bump maggma for hints * Remove xfails and test fixes * Fix lru_cache decorator
materialsproject · Nov 30, 2021 · c94800f · c94800f
1 parent f31191a
commit c94800f
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Showing 18 changed files with 116 additions and 31 deletions.
diff --git a/requirements-server.txt b/requirements-server.txt
@@ -1,5 +1,5 @@
 fastapi==0.70.0
-maggma==0.32.3
+maggma==0.33.0
 uvicorn==0.15.0
 gunicorn[gevent]==20.1.0
 boto3==1.20.15
diff --git a/requirements.txt b/requirements.txt
@@ -1,7 +1,7 @@
 pydantic==1.8.2
 pymatgen>=2022.0.16
 typing-extensions==4.0.0
-maggma==0.32.3
+maggma==0.33.0
 requests==2.26.0
 monty==2021.8.17
 emmet-core==0.18.0

diff --git a/setup.py b/setup.py
@@ -30,7 +30,7 @@
         "requests>=2.23.0",
         "monty>=2021.8.17",
         "emmet-core",
-        "maggma>=0.32.2",
+        "maggma>=0.33.0",
         "ratelimit",
     ],
     extras_require={

diff --git a/src/mp_api/client.py b/src/mp_api/client.py
@@ -575,7 +575,7 @@ def get_ion_reference_data(self, chemsys: Union[str, List]) -> List[Dict]:
         # convert to a tuple which is hashable
         return self._get_ion_reference_data(tuple(chemsys))  # type: ignore
 
-    @lru_cache  # type: ignore
+    @lru_cache()  # type: ignore
     def _get_ion_reference_data(self, chemsys: Tuple):  # type: ignore
         """
         Private, cacheable helper method for get_ion_reference data.

diff --git a/src/mp_api/routes/materials/hint_scheme.py b/src/mp_api/routes/materials/hint_scheme.py
@@ -0,0 +1,12 @@
+from maggma.api.resource import HintScheme
+
+
+class MaterialsHintScheme(HintScheme):
+    """
+    Hint scheme for the materials endpoint.
+    """
+
+    def generate_hints(self, query):
+
+        if "nelements" in query["criteria"]:
+            return {"hint": {"nelements": 1}}
diff --git a/src/mp_api/routes/materials/resources.py b/src/mp_api/routes/materials/resources.py
@@ -13,6 +13,7 @@
     NumericQuery,
 )
 
+from mp_api.routes.materials.hint_scheme import MaterialsHintScheme
 from mp_api.routes.materials.query_operators import (
     ElementsQuery,
     FormulaQuery,
@@ -68,6 +69,7 @@ def materials_resource(materials_store):
                 default_fields=["material_id", "formula_pretty", "last_updated"],
             ),
         ],
+        hint_scheme=MaterialsHintScheme(),
         tags=["Materials"],
         disable_validation=True,
     )

diff --git a/src/mp_api/routes/summary/hint_scheme.py b/src/mp_api/routes/summary/hint_scheme.py
@@ -0,0 +1,15 @@
+from maggma.api.resource import HintScheme
+
+
+class SummaryHintScheme(HintScheme):
+    """
+    Hint scheme for the summary endpoint.
+    """
+
+    def generate_hints(self, query):
+
+        if "nelements" in query["criteria"]:
+            return {"hint": {"nelements": 1}}
+
+        elif "has_props" in query["criteria"]:
+            return {"hint": {"has_props": 1}}
diff --git a/src/mp_api/routes/summary/resources.py b/src/mp_api/routes/summary/resources.py
@@ -15,6 +15,7 @@
 )
 from mp_api.routes.oxidation_states.query_operators import PossibleOxiStateQuery
 from emmet.core.summary import SummaryStats
+from mp_api.routes.summary.hint_scheme import SummaryHintScheme
 from mp_api.routes.summary.query_operators import (
     HasPropsQuery,
     MaterialIDsSearchQuery,
@@ -49,6 +50,7 @@ def summary_resource(summary_store):
             PaginationQuery(),
             SparseFieldsQuery(SummaryDoc, default_fields=["material_id"]),
         ],
+        hint_scheme=SummaryHintScheme(),
         tags=["Summary"],
         disable_validation=True,
     )

diff --git a/src/mp_api/routes/thermo/client.py b/src/mp_api/routes/thermo/client.py
@@ -1,6 +1,6 @@
 from collections import defaultdict
 from typing import Optional, List, Tuple
-from mp_api.core.client import BaseRester, MPRestError
+from mp_api.core.client import BaseRester
 from emmet.core.thermo import ThermoDoc
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 

diff --git a/tests/bonds/test_client.py b/tests/bonds/test_client.py
@@ -17,13 +17,21 @@
 
 sub_doc_fields = []  # type: list
 
-alt_name_dict = {}  # type: dict
+alt_name_dict = {
+    "max_bond_length": "bond_length_stats",
+    "min_bond_length": "bond_length_stats",
+    "mean_bond_length": "bond_length_stats",
+}  # type: dict
 
-custom_field_tests = {}  # type: dict
+custom_field_tests = {
+    "coordination_envs": ["Mo-S(6)"],
+    "coordination_envs_anonymous": ["A-B(6)"],
+}  # type: dict
 
 
-@pytest.mark.xfail(reason="Needs deployment")
-@pytest.mark.skipif(os.environ.get("MP_API_KEY", None) is None, reason="No API key found.")
+@pytest.mark.skipif(
+    os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
+)
 @pytest.mark.parametrize("rester", resters)
 def test_client(rester):
     # Get specific search method
@@ -76,4 +84,7 @@ def test_client(rester):
                     if sub_field in doc:
                         doc = doc[sub_field]
 
-                assert doc[project_field if project_field is not None else param] is not None
+                assert (
+                    doc[project_field if project_field is not None else param]
+                    is not None
+                )
diff --git a/tests/dielectric/test_client.py b/tests/dielectric/test_client.py
@@ -22,8 +22,9 @@
 custom_field_tests = {}  # type: dict
 
 
-@pytest.mark.xfail(reason="Needs deployment")
-@pytest.mark.skipif(os.environ.get("MP_API_KEY", None) is None, reason="No API key found.")
+@pytest.mark.skipif(
+    os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
+)
 @pytest.mark.parametrize("rester", resters)
 def test_client(rester):
     # Get specific search method
@@ -76,4 +77,7 @@ def test_client(rester):
                     if sub_field in doc:
                         doc = doc[sub_field]
 
-                assert doc[project_field if project_field is not None else param] is not None
+                assert (
+                    doc[project_field if project_field is not None else param]
+                    is not None
+                )
diff --git a/tests/magnetism/test_client.py b/tests/magnetism/test_client.py
@@ -23,8 +23,9 @@
 custom_field_tests = {"ordering": Ordering.FM}  # type: dict
 
 
-@pytest.mark.xfail(reason="Needs deployment")
-@pytest.mark.skipif(os.environ.get("MP_API_KEY", None) is None, reason="No API key found.")
+@pytest.mark.skipif(
+    os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
+)
 @pytest.mark.parametrize("rester", resters)
 def test_client(rester):
     # Get specific search method
@@ -78,4 +79,7 @@ def test_client(rester):
                     if sub_field in doc:
                         doc = doc[sub_field]
 
-                assert doc[project_field if project_field is not None else param] is not None
+                assert (
+                    doc[project_field if project_field is not None else param]
+                    is not None
+                )
diff --git a/tests/materials/test_hint_scheme.py b/tests/materials/test_hint_scheme.py
@@ -0,0 +1,8 @@
+from mp_api.routes.materials.hint_scheme import MaterialsHintScheme
+
+
+def test_materials_hint_scheme():
+    scheme = MaterialsHintScheme()
+    assert scheme.generate_hints({"criteria": {"nelements": 3}}) == {
+        "hint": {"nelements": 1}
+    }
diff --git a/tests/piezo/test_client.py b/tests/piezo/test_client.py
@@ -22,8 +22,9 @@
 custom_field_tests = {}  # type: dict
 
 
-@pytest.mark.xfail(reason="Needs deployment")
-@pytest.mark.skipif(os.environ.get("MP_API_KEY", None) is None, reason="No API key found.")
+@pytest.mark.skipif(
+    os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
+)
 @pytest.mark.parametrize("rester", resters)
 def test_client(rester):
     # Get specific search method
@@ -77,4 +78,7 @@ def test_client(rester):
                     if sub_field in doc:
                         doc = doc[sub_field]
 
-                assert doc[project_field if project_field is not None else param] is not None
+                assert (
+                    doc[project_field if project_field is not None else param]
+                    is not None
+                )
diff --git a/tests/summary/test_hint_scheme.py b/tests/summary/test_hint_scheme.py
@@ -0,0 +1,11 @@
+from mp_api.routes.summary.hint_scheme import SummaryHintScheme
+
+
+def test_summary_hint_scheme():
+    scheme = SummaryHintScheme()
+    assert scheme.generate_hints({"criteria": {"nelements": 3}}) == {
+        "hint": {"nelements": 1}
+    }
+    assert scheme.generate_hints({"criteria": {"has_props": "dos"}}) == {
+        "hint": {"has_props": 1}
+    }
diff --git a/tests/synthesis/test_client.py b/tests/synthesis/test_client.py
@@ -115,7 +115,6 @@ def test_filters_time_range(rester):
 @pytest.mark.skipif(
     os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
 )
-@pytest.mark.xfail  # Needs fixing
 def test_filters_atmosphere(rester):
     search_method = None
     for entry in inspect.getmembers(rester, predicate=inspect.ismethod):

diff --git a/tests/test_mprester.py b/tests/test_mprester.py
@@ -51,7 +51,6 @@ def test_get_structure_by_material_id(self, mpr):
         with pytest.warns(UserWarning):
             mpr.get_structure_by_material_id("mp-698856")
 
-    @pytest.mark.xfail(reason="Until deployment")
     def test_get_database_version(self, mpr):
         db_version = mpr.get_database_version()
         assert db_version == MAPISettings().DB_VERSION
@@ -82,7 +81,6 @@ def test_get_structures(self, mpr):
         structs = mpr.get_structures("Mn3O4", final=False)
         assert len(structs) > 0
 
-    @pytest.mark.xfail(reason="Until deployment")
     def test_find_structure(self, mpr):
         path = os.path.join(MAPISettings().TEST_FILES, "Si_mp_149.cif")
         with open(path) as file:
@@ -109,7 +107,6 @@ def test_get_entry_by_material_id(self, mpr):
         assert isinstance(e[0], ComputedEntry)
         assert e[0].composition.reduced_formula == "LiFePO4"
 
-    @pytest.mark.xfail(reason="Until deployment")
     def test_get_entries(self, mpr):
         syms = ["Li", "Fe", "O"]
         chemsys = "Li-Fe-O"

diff --git a/tests/thermo/test_client.py b/tests/thermo/test_client.py
@@ -34,7 +34,9 @@
 }  # type: dict
 
 
-@pytest.mark.skipif(os.environ.get("MP_API_KEY", None) is None, reason="No API key found.")
+@pytest.mark.skipif(
+    os.environ.get("MP_API_KEY", None) is None, reason="No API key found."
+)
 @pytest.mark.parametrize("rester", resters)
 def test_client(rester):
     # Get specific search method
@@ -60,42 +62,56 @@ def test_client(rester):
                         param: (-100, 100),
                         "chunk_size": 1,
                         "num_chunks": 1,
-                        "fields": [project_field if project_field is not None else param],
+                        "fields": [
+                            project_field if project_field is not None else param
+                        ],
                     }
                 elif param_type is typing.Tuple[float, float]:
                     project_field = alt_name_dict.get(param, None)
                     q = {
                         param: (-100.12, 100.12),
                         "chunk_size": 1,
                         "num_chunks": 1,
-                        "fields": [project_field if project_field is not None else param],
+                        "fields": [
+                            project_field if project_field is not None else param
+                        ],
                     }
                 elif param_type is bool:
                     project_field = alt_name_dict.get(param, None)
                     q = {
                         param: False,
                         "chunk_size": 1,
                         "num_chunks": 1,
-                        "fields": [project_field if project_field is not None else param],
+                        "fields": [
+                            project_field if project_field is not None else param
+                        ],
                     }
                 elif param in custom_field_tests:
                     project_field = alt_name_dict.get(param, None)
                     q = {
                         param: custom_field_tests[param],
                         "chunk_size": 1,
                         "num_chunks": 1,
-                        "fields": [project_field if project_field is not None else param],
+                        "fields": [
+                            project_field if project_field is not None else param
+                        ],
                     }
 
                 doc = search_method(**q)[0].dict()
                 for sub_field in sub_doc_fields:
                     if sub_field in doc:
                         doc = doc[sub_field]
 
-                assert doc[project_field if project_field is not None else param] is not None
+                assert (
+                    doc[project_field if project_field is not None else param]
+                    is not None
+                )
 
 
-@pytest.mark.xfail(reason="Temporary until deployment")
+@pytest.mark.xfail(reason="Monty decode issue with phase diagram")
 def test_get_phase_diagram_from_chemsys():
     # Test that a phase diagram is returned
-    assert isinstance(ThermoRester().get_phase_diagram_from_chemsys("Fe-Mn-Pt"), PhaseDiagram)
+
+    assert isinstance(
+        ThermoRester().get_phase_diagram_from_chemsys("Hf-Pm"), PhaseDiagram
+    )