From 66209c02cb80a1f96205908de7ac5b2d82f68edd Mon Sep 17 00:00:00 2001 From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> Date: Wed, 20 Nov 2024 10:44:47 +0100 Subject: [PATCH 1/2] Update docstrings for ruff --- examples/calculations/submit_descriptors.py | 3 +-- tests/calculations/test_descriptors.py | 10 ++++------ 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/examples/calculations/submit_descriptors.py b/examples/calculations/submit_descriptors.py index 635adda9..666c0cbc 100644 --- a/examples/calculations/submit_descriptors.py +++ b/examples/calculations/submit_descriptors.py @@ -1,11 +1,10 @@ """Example code for submitting descriptors calculation.""" -import click - from aiida.common import NotExistent from aiida.engine import run_get_node from aiida.orm import Bool, Str, load_code from aiida.plugins import CalculationFactory +import click from aiida_mlip.helpers.help_load import load_model, load_structure diff --git a/tests/calculations/test_descriptors.py b/tests/calculations/test_descriptors.py index 0e5769b9..c16ba526 100644 --- a/tests/calculations/test_descriptors.py +++ b/tests/calculations/test_descriptors.py @@ -2,20 +2,18 @@ import subprocess -from ase.build import bulk -import pytest - from aiida.common import datastructures from aiida.engine import run from aiida.orm import Bool, Str, StructureData from aiida.plugins import CalculationFactory +from ase.build import bulk +import pytest from aiida_mlip.data.model import ModelData def test_descriptors(fixture_sandbox, generate_calc_job, janus_code, model_folder): - """Test generating descriptors calculation job""" - + """Test generating descriptors calculation job.""" entry_point_name = "mlip.descriptors" model_file = model_folder / "mace_mp_small.model" inputs = { @@ -69,7 +67,7 @@ def test_descriptors(fixture_sandbox, generate_calc_job, janus_code, model_folde def test_run_descriptors(model_folder, janus_code): - """Test running descriptors calculation""" + """Test running descriptors calculation.""" model_file = model_folder / "mace_mp_small.model" inputs = { "metadata": {"options": {"resources": {"num_machines": 1}}}, From b5f8dda30aafb8ac1a5e2b1bc7be3db8828757e0 Mon Sep 17 00:00:00 2001 From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> Date: Wed, 20 Nov 2024 11:11:29 +0100 Subject: [PATCH 2/2] Remove pylint references --- aiida_mlip/calculations/descriptors.py | 1 - examples/calculations/submit_descriptors.py | 3 +-- 2 files changed, 1 insertion(+), 3 deletions(-) diff --git a/aiida_mlip/calculations/descriptors.py b/aiida_mlip/calculations/descriptors.py index 15a04eaa..a14e1915 100644 --- a/aiida_mlip/calculations/descriptors.py +++ b/aiida_mlip/calculations/descriptors.py @@ -63,7 +63,6 @@ def define(cls, spec: CalcJobProcessSpec) -> None: "parser_name" ].default = "mlip.descriptors_parser" - # pylint: disable=too-many-locals def prepare_for_submission( self, folder: aiida.common.folders.Folder ) -> datastructures.CalcInfo: diff --git a/examples/calculations/submit_descriptors.py b/examples/calculations/submit_descriptors.py index 666c0cbc..fa290746 100644 --- a/examples/calculations/submit_descriptors.py +++ b/examples/calculations/submit_descriptors.py @@ -106,7 +106,6 @@ def cli( calc_per_element, calc_per_atom, ) -> None: - # pylint: disable=too-many-arguments """Click interface.""" try: code = load_code(codelabel) @@ -131,4 +130,4 @@ def cli( if __name__ == "__main__": - cli() # pylint: disable=no-value-for-parameter + cli()