diff --git a/atomistics/calculators/qe.py b/atomistics/calculators/qe.py index f97d90e8..5e294ccf 100644 --- a/atomistics/calculators/qe.py +++ b/atomistics/calculators/qe.py @@ -2,7 +2,6 @@ import subprocess from ase.io import write -from typing import TYPE_CHECKING try: from pwtools import io @@ -12,11 +11,6 @@ from atomistics.calculators.wrapper import as_task_dict_evaluator -if TYPE_CHECKING: - from ase.atoms import Atoms - from atomistics.calculators.interface import TaskName - - def call_qe_via_ase_command(calculation_name, working_directory): qe_command = os.environ["ASE_ESPRESSO_COMMAND"].replace("PREFIX", calculation_name) subprocess.check_output( @@ -54,6 +48,7 @@ def optimize_positions_and_volume_with_qe( **kwargs, ): input_data = generate_input_data( + calculation='vc-relax', ecutwfc=ecutwfc, conv_thr=conv_thr, diagonalization=diagonalization, @@ -97,6 +92,7 @@ def calc_energy_with_qe( **kwargs, ): input_data = generate_input_data( + calculation='scf', ecutwfc=ecutwfc, conv_thr=conv_thr, diagonalization=diagonalization, @@ -137,6 +133,7 @@ def calc_energy_and_forces_with_qe( **kwargs, ): input_data = generate_input_data( + calculation='scf', ecutwfc=ecutwfc, conv_thr=conv_thr, diagonalization=diagonalization, @@ -178,6 +175,7 @@ def calc_forces_with_qe( **kwargs, ): input_data = generate_input_data( + calculation='scf', ecutwfc=ecutwfc, conv_thr=conv_thr, diagonalization=diagonalization,