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Update client method in charge density endpoint
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munrojm committed May 7, 2021
1 parent e25eb39 commit 14779e3
Showing 1 changed file with 15 additions and 3 deletions.
18 changes: 15 additions & 3 deletions src/mp_api/routes/charge_density/client.py
Original file line number Diff line number Diff line change
Expand Up @@ -47,13 +47,14 @@ def get_calculation_details(self, task_id: str):

def get_calculation_ids_from_material_id(self, material_id: str):
"""
Get charge density calculation ids associated with a given Materials Project ID.
Get charge density calculation ids associated with a given Materials Project ID
that have charge density data.
Arguments:
material_id (str): Materials Project ID
Returns:
calculation_ids (List[str]): List of calculation ids.
calculation_ids (List[str]): List of calculation ids that have charge density data.
"""

materials_rester = MaterialsRester(
Expand All @@ -69,4 +70,15 @@ def get_calculation_ids_from_material_id(self, material_id: str):
if "Static" in calculation_type:
calculation_ids.append(calculation_id)

return calculation_ids
chgcar_calculation_ids = []
for calculation_id in calculation_ids:
try:
result = self.get_document_by_id(
document_id=calculation_id, fields=["task_id"]
)
except MPRestError:
continue

chgcar_calculation_ids.append(result["task_id"])

return chgcar_calculation_ids

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