diff --git a/emmet-core/emmet/core/vasp/material.py b/emmet-core/emmet/core/vasp/material.py index d3b5fcc2f6..30c0c0ef3e 100644 --- a/emmet-core/emmet/core/vasp/material.py +++ b/emmet-core/emmet/core/vasp/material.py @@ -1,18 +1,19 @@ """ Core definition of a Materials Document """ + from typing import Dict, List, Mapping, Optional -from emmet.core.base import EmmetMeta -from pydantic import Field, BaseModel +from pydantic import BaseModel, Field from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer from pymatgen.analysis.structure_matcher import StructureMatcher from pymatgen.entries.computed_entries import ComputedStructureEntry +from emmet.core.base import EmmetMeta from emmet.core.material import MaterialsDoc as CoreMaterialsDoc from emmet.core.material import PropertyOrigin from emmet.core.settings import EmmetSettings from emmet.core.structure import StructureMetadata -from emmet.core.vasp.calc_types import CalcType, RunType, TaskType from emmet.core.tasks import TaskDoc +from emmet.core.vasp.calc_types import CalcType, RunType, TaskType SETTINGS = EmmetSettings() @@ -206,6 +207,8 @@ def _entry_eval(task: TaskDoc): entry.data["task_id"] = entry.entry_id entry.data["material_id"] = material_id entry.entry_id = "{}-{}".format(material_id, rt.value) + entry.parameters["is_hubbard"] = best_task_doc.input.is_hubbard + entry.parameters["hubbards"] = best_task_doc.input.hubbards entries[rt] = entry if RunType.GGA not in entries and RunType.GGA_U not in entries: