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Electronic structure now uses numeric qop
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@munrojm
munrojm committed May 28, 2021
1 parent 39bb3bd commit d5818a6
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Showing 2 changed files with 94 additions and 49 deletions.
105 changes: 66 additions & 39 deletions src/mp_api/routes/electronic_structure/query_operators.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -18,29 +18,19 @@ class ESSummaryDataQuery(QueryOperator):

def query(
self,
band_gap_max: Optional[float] = Query(None, description="Maximum value for the band gap energy in eV."),
band_gap_min: Optional[float] = Query(None, description="Minimum value for the band gap energy in eV."),
efermi_max: Optional[float] = Query(None, description="Maximum value for the fermi energy in eV."),
efermi_min: Optional[float] = Query(None, description="Minimum value for the fermi energy in eV."),
magnetic_ordering: Optional[Ordering] = Query(None, description="Magnetic ordering associated with the data."),
is_gap_direct: Optional[bool] = Query(None, description="Whether a band gap is direct or not."),
is_metal: Optional[bool] = Query(None, description="Whether the material is considered a metal."),
magnetic_ordering: Optional[Ordering] = Query(
None, description="Magnetic ordering associated with the data."
),
is_gap_direct: Optional[bool] = Query(
None, description="Whether a band gap is direct or not."
),
is_metal: Optional[bool] = Query(
None, description="Whether the material is considered a metal."
),
) -> STORE_PARAMS:

crit = defaultdict(dict) # type: dict

d = {
"band_gap": [band_gap_min, band_gap_max],
"efermi": [efermi_min, efermi_max],
}

for entry in d:
if d[entry][0]:
crit[entry]["$gte"] = d[entry][0]

if d[entry][1]:
crit[entry]["$lte"] = d[entry][1]

if magnetic_ordering:
crit["magnetic_ordering"] = magnetic_ordering.value

Expand Down Expand Up @@ -69,21 +59,38 @@ def query(
path_type: Optional[BSPathType] = Query(
None, description="k-path selection convention for the band structure.",
),
band_gap_max: Optional[float] = Query(None, description="Maximum value for the band gap energy in eV."),
band_gap_min: Optional[float] = Query(None, description="Minimum value for the band gap energy in eV."),
efermi_max: Optional[float] = Query(None, description="Maximum value for the fermi energy in eV."),
efermi_min: Optional[float] = Query(None, description="Minimum value for the fermi energy in eV."),
magnetic_ordering: Optional[Ordering] = Query(None, description="Magnetic ordering associated with the data."),
is_gap_direct: Optional[bool] = Query(None, description="Whether a band gap is direct or not."),
is_metal: Optional[bool] = Query(None, description="Whether the material is considered a metal."),
band_gap_max: Optional[float] = Query(
None, description="Maximum value for the band gap energy in eV."
),
band_gap_min: Optional[float] = Query(
None, description="Minimum value for the band gap energy in eV."
),
efermi_max: Optional[float] = Query(
None, description="Maximum value for the fermi energy in eV."
),
efermi_min: Optional[float] = Query(
None, description="Minimum value for the fermi energy in eV."
),
magnetic_ordering: Optional[Ordering] = Query(
None, description="Magnetic ordering associated with the data."
),
is_gap_direct: Optional[bool] = Query(
None, description="Whether a band gap is direct or not."
),
is_metal: Optional[bool] = Query(
None, description="Whether the material is considered a metal."
),
) -> STORE_PARAMS:

crit = defaultdict(dict) # type: dict

if path_type is not None:

d = {
f"bandstructure.{path_type.value}.band_gap": [band_gap_min, band_gap_max],
f"bandstructure.{path_type.value}.band_gap": [
band_gap_min,
band_gap_max,
],
f"bandstructure.{path_type.value}.efermi": [efermi_min, efermi_max],
}

Expand All @@ -95,7 +102,9 @@ def query(
crit[entry]["$lte"] = d[entry][1]

if magnetic_ordering:
crit[f"bandstructure.{path_type.value}.magnetic_ordering"] = magnetic_ordering.value
crit[
f"bandstructure.{path_type.value}.magnetic_ordering"
] = magnetic_ordering.value

if is_gap_direct is not None:
crit[f"bandstructure.{path_type.value}.is_gap_direct"] = is_gap_direct
Expand Down Expand Up @@ -127,15 +136,30 @@ def query(
None, description="Projection type for the density of states data.",
),
spin: Optional[Union[Literal["1", "-1"], Spin]] = Query(
None, description="Spin channel for density of states data. '1' corresponds to spin up.",
),
element: Optional[Element] = Query(None, description="Element type for projected density of states data.",),
orbital: Optional[OrbitalType] = Query(None, description="Orbital type for projected density of states data.",),
band_gap_max: Optional[float] = Query(None, description="Maximum value for the band gap energy in eV."),
band_gap_min: Optional[float] = Query(None, description="Minimum value for the band gap energy in eV."),
efermi_max: Optional[float] = Query(None, description="Maximum value for the fermi energy in eV."),
efermi_min: Optional[float] = Query(None, description="Minimum value for the fermi energy in eV."),
magnetic_ordering: Optional[Ordering] = Query(None, description="Magnetic ordering associated with the data."),
None,
description="Spin channel for density of states data. '1' corresponds to spin up.",
),
element: Optional[Element] = Query(
None, description="Element type for projected density of states data.",
),
orbital: Optional[OrbitalType] = Query(
None, description="Orbital type for projected density of states data.",
),
band_gap_max: Optional[float] = Query(
None, description="Maximum value for the band gap energy in eV."
),
band_gap_min: Optional[float] = Query(
None, description="Minimum value for the band gap energy in eV."
),
efermi_max: Optional[float] = Query(
None, description="Maximum value for the fermi energy in eV."
),
efermi_min: Optional[float] = Query(
None, description="Minimum value for the fermi energy in eV."
),
magnetic_ordering: Optional[Ordering] = Query(
None, description="Magnetic ordering associated with the data."
),
) -> STORE_PARAMS:

crit = defaultdict(dict) # type: dict
Expand All @@ -146,7 +170,8 @@ def query(
if projection_type is not None:
if spin is None:
raise HTTPException(
status_code=400, detail="Must specify a spin channel for querying dos summary data.",
status_code=400,
detail="Must specify a spin channel for querying dos summary data.",
)
else:

Expand Down Expand Up @@ -182,7 +207,9 @@ def query(
key_prefix = f"element.{str(element.value)}.{str(orbital.name)}.{str(spin.value)}"

else:
key_prefix = f"element.{str(element.value)}.total.{str(spin.value)}"
key_prefix = (
f"element.{str(element.value)}.total.{str(spin.value)}"
)

key = f"dos.{key_prefix}.{entry}"

Expand Down
38 changes: 28 additions & 10 deletions src/mp_api/routes/electronic_structure/resources.py
View file
Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
from maggma.api.query_operator.dynamic import NumericQuery
from maggma.api.resource import ReadOnlyResource
from emmet.core.electronic_structure import ElectronicStructureDoc

Expand Down Expand Up @@ -30,10 +31,13 @@ def es_resource(es_store):
ESSummaryDataQuery(),
FormulaQuery(),
ElementsQuery(),
MinMaxQuery(),
# MinMaxQuery(),
NumericQuery(model=ElectronicStructureDoc),
SortQuery(),
PaginationQuery(),
SparseFieldsQuery(ElectronicStructureDoc, default_fields=["material_id", "last_updated"]),
SparseFieldsQuery(
ElectronicStructureDoc, default_fields=["material_id", "last_updated"]
),
],
tags=["Electronic Structure"],
)
Expand All @@ -50,7 +54,9 @@ def custom_bs_endpoint_prep(self):
key_name = "task_id"

async def get_object(
task_id: str = Query(..., alias=key_name, title=f"The {key_name} of the {model_name} to get",),
task_id: str = Query(
..., alias=key_name, title=f"The {key_name} of the {model_name} to get",
),
):
f"""
Get's a document by the primary key in the store
Expand All @@ -71,12 +77,14 @@ async def get_object(

if not bs_object_doc:
raise HTTPException(
status_code=404, detail=f"Band structure with task_id = {task_id} not found",
status_code=404,
detail=f"Band structure with task_id = {task_id} not found",
)

except ValueError:
raise HTTPException(
status_code=404, detail=f"Band structure with task_id = {task_id} not found",
status_code=404,
detail=f"Band structure with task_id = {task_id} not found",
)

return {"data": [bs_object_doc]}
Expand All @@ -96,7 +104,10 @@ async def get_object(
BSDataQuery(),
SortQuery(),
PaginationQuery(),
SparseFieldsQuery(ElectronicStructureDoc, default_fields=["material_id", "last_updated", "bandstructure"],),
SparseFieldsQuery(
ElectronicStructureDoc,
default_fields=["material_id", "last_updated", "bandstructure"],
),
],
tags=["Electronic Structure"],
enable_get_by_key=False,
Expand All @@ -115,7 +126,9 @@ def custom_dos_endpoint_prep(self):
key_name = "task_id"

async def get_object(
task_id: str = Query(..., alias=key_name, title=f"The {key_name} of the {model_name} to get",),
task_id: str = Query(
..., alias=key_name, title=f"The {key_name} of the {model_name} to get",
),
):
f"""
Get's a document by the primary key in the store
Expand All @@ -136,12 +149,14 @@ async def get_object(

if not dos_object_doc:
raise HTTPException(
status_code=404, detail=f"Density of states with task_id = {task_id} not found",
status_code=404,
detail=f"Density of states with task_id = {task_id} not found",
)

except ValueError:
raise HTTPException(
status_code=404, detail=f"Density of states with task_id = {task_id} not found",
status_code=404,
detail=f"Density of states with task_id = {task_id} not found",
)

return {"data": [dos_object_doc]}
Expand All @@ -161,7 +176,10 @@ async def get_object(
DOSDataQuery(),
SortQuery(),
PaginationQuery(),
SparseFieldsQuery(ElectronicStructureDoc, default_fields=["material_id", "last_updated", "dos"],),
SparseFieldsQuery(
ElectronicStructureDoc,
default_fields=["material_id", "last_updated", "dos"],
),
],
tags=["Electronic Structure"],
custom_endpoint_funcs=[custom_dos_endpoint_prep],
Expand Down

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