diff --git a/pyiron_workflow/__init__.py b/pyiron_workflow/__init__.py index 4bdf2160..41231fb5 100644 --- a/pyiron_workflow/__init__.py +++ b/pyiron_workflow/__init__.py @@ -28,4 +28,5 @@ - Ontological hinting for data channels in order to provide guided workflow design - GUI on top for code-lite/code-free visual scripting """ + from pyiron_workflow.workflow import Workflow diff --git a/pyiron_workflow/node.py b/pyiron_workflow/node.py index e30ebd0d..2a232f26 100644 --- a/pyiron_workflow/node.py +++ b/pyiron_workflow/node.py @@ -431,9 +431,9 @@ def run( ) return self._run( - finished_callback=self._finish_run_and_emit_ran - if emit_ran_signal - else self._finish_run, + finished_callback=( + self._finish_run_and_emit_ran if emit_ran_signal else self._finish_run + ), force_local_execution=force_local_execution, ) diff --git a/pyiron_workflow/node_library/pyiron_atomistics.py b/pyiron_workflow/node_library/pyiron_atomistics.py index 24669e94..8b660268 100644 --- a/pyiron_workflow/node_library/pyiron_atomistics.py +++ b/pyiron_workflow/node_library/pyiron_atomistics.py @@ -1,6 +1,7 @@ """ Nodes wrapping a subset of pyiron_atomistics functionality """ + from __future__ import annotations from typing import Literal, Optional @@ -126,10 +127,12 @@ def CalcMd( n_ionic_steps: int = 1000, n_print: int = 100, temperature: int | float = 300.0, - pressure: float - | tuple[float, float, float] - | tuple[float, float, float, float, float, float] - | None = None, + pressure: ( + float + | tuple[float, float, float] + | tuple[float, float, float, float, float, float] + | None + ) = None, ): def calc_md(job, n_ionic_steps, n_print, temperature, pressure): job.calc_md( @@ -169,10 +172,12 @@ def CalcMin( job: AtomisticGenericJob, n_ionic_steps: int = 1000, n_print: int = 100, - pressure: float - | tuple[float, float, float] - | tuple[float, float, float, float, float, float] - | None = None, + pressure: ( + float + | tuple[float, float, float] + | tuple[float, float, float, float, float, float] + | None + ) = None, ): def calc_min(job, n_ionic_steps, n_print, pressure): job.calc_minimize( diff --git a/pyiron_workflow/snippets/testcase.py b/pyiron_workflow/snippets/testcase.py index 5d7c2b2a..5be6b89a 100644 --- a/pyiron_workflow/snippets/testcase.py +++ b/pyiron_workflow/snippets/testcase.py @@ -3,7 +3,6 @@ numpy arrays (if numpy is available). """ - from abc import ABC from contextlib import redirect_stdout import doctest @@ -30,7 +29,6 @@ class PyironTestCase(unittest.TestCase, ABC): - """ Base class for all pyiron unit tets. diff --git a/setup.py b/setup.py index 3a642ad2..4da4447d 100644 --- a/setup.py +++ b/setup.py @@ -39,7 +39,7 @@ extras_require={ "node_library": [ 'ase==3.22.1', - 'atomistics==0.1.20', + 'atomistics==0.1.21', 'numpy==1.26.3', 'phonopy==2.21.0', 'pyiron_atomistics==0.4.7',