Set type of calculation

pyiron · Nov 30, 2023 · 6de064b · 6de064b
1 parent 38c1da1
commit 6de064b
Showing 1 changed file with 4 additions and 6 deletions.
diff --git 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,