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pyiron-runner committed Dec 13, 2023
1 parent 2098773 commit a527fc9
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Showing 2 changed files with 7 additions and 2 deletions.
5 changes: 4 additions & 1 deletion atomistics/calculators/lammps/calculator.py
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,10 @@
LAMMPS_RUN,
LAMMPS_MINIMIZE_VOLUME,
)
from atomistics.calculators.lammps.output import LammpsOutputMolecularDynamics, LammpsOutputStatic
from atomistics.calculators.lammps.output import (
LammpsOutputMolecularDynamics,
LammpsOutputStatic,
)

if TYPE_CHECKING:
from ase import Atoms
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4 changes: 3 additions & 1 deletion atomistics/calculators/qe.py
Original file line number Diff line number Diff line change
Expand Up @@ -210,7 +210,9 @@ def calc_static_with_qe(
call_qe_via_ase_command(
calculation_name=calculation_name, working_directory=working_directory
)
return QuantumEspressoOutputStatic.get(QEStaticParser(filename=output_file_name), *quantities)
return QuantumEspressoOutputStatic.get(
QEStaticParser(filename=output_file_name), *quantities
)


@as_task_dict_evaluator
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