diff --git a/examples/single_calculations/example_dft_md_reftraj.py b/examples/single_calculations/example_dft_md_reftraj.py index cec202f1..206e7211 100644 --- a/examples/single_calculations/example_dft_md_reftraj.py +++ b/examples/single_calculations/example_dft_md_reftraj.py @@ -11,11 +11,11 @@ import ase.io import click -from ase import Atoms from aiida.common import NotExistent from aiida.engine import run -from aiida.orm import Dict, SinglefileData, load_code, +from aiida.orm import Dict, SinglefileData, load_code from aiida.plugins import DataFactory +from ase import Atoms StructureData = DataFactory("core.structure") TrajectoryData = DataFactory("core.array.trajectory") @@ -36,10 +36,10 @@ def example_dft_md_reftraj(cp2k_code): # Trajectory. positions = np.array([[[3,3,3],[3.7,3,3]],[[3,3,3],[3.75,3,3]],[[3,3,3],[3.73,3,3]]]) cells = np.array([[[6,0,0],[0,6,0],[0,0,6]],[[6.1,0,0],[0,6.2,0],[0,0,6.3]],[[6,0,0],[0,6.1,0],[0,0,6]]]) - symbols=['H','H'] + symbols=['H','H'] trajectory = TrajectoryData() trajectory.set_trajectory(symbols, positions, cells=cells) - + # Basis set. basis_file = SinglefileData( file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") @@ -70,7 +70,7 @@ def example_dft_md_reftraj(cp2k_code): 'TRAJ_FILE_NAME':'trajectory.xyz', 'CELL_FILE_NAME':'reftraj.cell', 'VARIABLE_VOLUME':'.TRUE.' - }, + }, }, "PRINT": { "RESTART": {