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[pre-commit.ci] auto fixes from pre-commit.com hooks
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pre-commit-ci[bot] committed Feb 12, 2024
1 parent 849b546 commit 3f204e1
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Showing 2 changed files with 3 additions and 5 deletions.
2 changes: 1 addition & 1 deletion aiida_nanotech_empa/workflows/cp2k/__init__.py
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from .orbitals_workchain import Cp2kOrbitalsWorkChain
from .pdos_workchain import Cp2kPdosWorkChain
from .phonons_workchain import Cp2kPhononsWorkChain
from .replica_workchain import Cp2kReplicaWorkChain
from .reftraj_md_workchain import Cp2kMdReftrajWorkChain
from .replica_workchain import Cp2kReplicaWorkChain
from .stm_workchain import Cp2kStmWorkChain

__all__ = (
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6 changes: 2 additions & 4 deletions examples/workflows/example_cp2k_md_reftraj.py
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import pathlib
import os
import random
import numpy as np

import ase.io
import click
import numpy as np
from aiida import engine, orm, plugins
from ase import Atoms

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def _example_cp2k_reftraj(cp2k_code):

thisdir = os.path.dirname(os.path.realpath(__file__))

# Structure.
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def example_cp2k_reftraj(cp2k_code):
pk1 = _example_cp2k_reftraj(cp2k_code)
_example_cp2k_reftraj(cp2k_code)
# _example_cp2k_replicachain(cp2k_code, pk1)


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