diff --git a/aiida_nanotech_empa/workflows/cp2k/__init__.py b/aiida_nanotech_empa/workflows/cp2k/__init__.py index f3d435d..e77edc6 100644 --- a/aiida_nanotech_empa/workflows/cp2k/__init__.py +++ b/aiida_nanotech_empa/workflows/cp2k/__init__.py @@ -10,8 +10,8 @@ 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__ = ( diff --git a/examples/workflows/example_cp2k_md_reftraj.py b/examples/workflows/example_cp2k_md_reftraj.py index 0f6dfa0..4db6fc3 100644 --- a/examples/workflows/example_cp2k_md_reftraj.py +++ b/examples/workflows/example_cp2k_md_reftraj.py @@ -1,10 +1,9 @@ -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 @@ -14,7 +13,6 @@ def _example_cp2k_reftraj(cp2k_code): - thisdir = os.path.dirname(os.path.realpath(__file__)) # Structure. @@ -79,7 +77,7 @@ def _example_cp2k_reftraj(cp2k_code): def example_cp2k_reftraj(cp2k_code): - pk1 = _example_cp2k_reftraj(cp2k_code) + _example_cp2k_reftraj(cp2k_code) # _example_cp2k_replicachain(cp2k_code, pk1)