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8 changes: 8 additions & 0 deletions src/py/mat3ra/mode/method.py
Original file line number Diff line number Diff line change
Expand Up @@ -9,6 +9,14 @@
class Method(BaseMethod, InMemoryEntityPydantic):
data: Dict[str, Any] = Field(default_factory=dict, exclude=True)

@classmethod
def get_default_config(cls) -> Dict[str, Any]:
"""Return the default configuration for a Method."""
return {
"type": "pseudopotential",
"subtype": "us",
}

def clone_without_data(self) -> "Method":
cloned = self.clone()
cloned.data = {}
Expand Down
36 changes: 34 additions & 2 deletions src/py/mat3ra/mode/models/dft.py
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
from typing import List, Union
from typing import Any, List, Union

from mat3ra.esse.models.core.primitive.slugified_entry import SlugifiedEntry
from mat3ra.esse.models.model.mixins.dft.gga_functional import Functional
from pydantic import Field
from pydantic import Field, field_validator

from ..model import Model

Expand All @@ -12,3 +12,35 @@ class DFTModel(Model):
refiners: List[SlugifiedEntry] = Field(default_factory=list)
modifiers: List[SlugifiedEntry] = Field(default_factory=list)

@field_validator("functional", mode="before")
@classmethod
def _coerce_functional(cls, value: Any) -> Union[SlugifiedEntry, None]:
"""Convert string to SlugifiedEntry if needed."""
if value is None:
return None
if isinstance(value, SlugifiedEntry):
return value
if isinstance(value, str):
return SlugifiedEntry(name=value, slug=value)
if isinstance(value, dict):
return SlugifiedEntry(**value)
return value

@field_validator("refiners", "modifiers", mode="before")
@classmethod
def _coerce_list_of_entries(cls, value: Any) -> List[SlugifiedEntry]:
"""Convert list of strings to list of SlugifiedEntry if needed."""
if not value:
return []
result = []
for item in value:
if isinstance(item, SlugifiedEntry):
result.append(item)
elif isinstance(item, str):
result.append(SlugifiedEntry(name=item, slug=item))
elif isinstance(item, dict):
result.append(SlugifiedEntry(**item))
else:
result.append(item)
return result