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Apply ruff to descriptors #168

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merged 2 commits into from
Nov 20, 2024
Merged

Apply ruff to descriptors #168

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66209c0
Update docstrings for ruff
ElliottKasoar Nov 20, 2024
b5f8dda
Remove pylint references
ElliottKasoar Nov 20, 2024
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1 change: 0 additions & 1 deletion aiida_mlip/calculations/descriptors.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand Down
6 changes: 2 additions & 4 deletions examples/calculations/submit_descriptors.py
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@@ -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

Expand Down Expand Up @@ -107,7 +106,6 @@ def cli(
calc_per_element,
calc_per_atom,
) -> None:
# pylint: disable=too-many-arguments
"""Click interface."""
try:
code = load_code(codelabel)
Expand All @@ -132,4 +130,4 @@ def cli(


if __name__ == "__main__":
cli() # pylint: disable=no-value-for-parameter
cli()
10 changes: 4 additions & 6 deletions tests/calculations/test_descriptors.py
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Expand Up @@ -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 = {
Expand Down Expand Up @@ -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}}},
Expand Down