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esoteric-ephemera authored and tsmathis committed Jun 24, 2024
1 parent 37162ab commit 26350ac
Showing 1 changed file with 3 additions and 4 deletions.
7 changes: 3 additions & 4 deletions emmet-core/emmet/core/tasks.py
Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,6 @@ class Potcar(BaseModel):


class OrigInputs(CalculationInput):

poscar: Optional[Poscar] = Field(
None,
description="Pymatgen object representing the POSCAR file.",
Expand Down Expand Up @@ -175,7 +174,7 @@ def from_vasp_calc_doc(

class InputDoc(CalculationInput):
"""Light wrapper around `CalculationInput` with a few extra fields.
pseudo_potentials (Potcar) : summary of the POTCARs used in the calculation
xc_override (str) : the exchange-correlation functional used if not
the one specified by POTCAR
Expand All @@ -186,7 +185,7 @@ class InputDoc(CalculationInput):
pseudo_potentials: Optional[Potcar] = Field(
None, description="Summary of the pseudo-potentials used in this calculation"
)

xc_override: Optional[str] = Field(
None, description="Exchange-correlation functional used if not the default"
)
Expand Down Expand Up @@ -448,7 +447,7 @@ def model_post_init(self, __context: Any) -> None:
# Always refresh task_type, calc_type, run_type
# See, e.g. https://github.com/materialsproject/emmet/issues/960
# where run_type's were set incorrectly in older versions of TaskDoc

# To determine task and run type, we search for input sets in this order
# of precedence: calcs_reversed, inputs, orig_inputs
for inp_set in [self.calcs_reversed[0].input, self.input, self.orig_inputs]:
Expand Down

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