From 2af34f4c2637b6855e82726540a7b547476e2c93 Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Mon, 14 Oct 2024 10:39:25 -0700 Subject: [PATCH] Fix ruff. --- tasks.py | 3 ++- tests/ansible/test_interpreter.py | 1 + tests/cp2k/test_handlers.py | 6 +++--- tests/cp2k/test_jobs.py | 3 +-- tests/feff/test_handlers.py | 1 - tests/feff/test_jobs.py | 4 ++-- tests/gaussian/test_handlers.py | 1 - tests/gaussian/test_jobs.py | 1 - tests/lobster/test_handlers.py | 1 - tests/lobster/test_jobs.py | 4 ++-- tests/nwchem/test_handlers.py | 1 - tests/qchem/test_handlers.py | 2 +- tests/qchem/test_job_handler_interaction.py | 4 ++-- tests/qchem/test_jobs.py | 2 +- tests/test_custodian.py | 3 ++- tests/vasp/test_handlers.py | 14 +++++++------- tests/vasp/test_io.py | 4 ++-- tests/vasp/test_jobs.py | 6 +++--- tests/vasp/test_utils.py | 2 +- tests/vasp/test_validators.py | 2 +- 20 files changed, 31 insertions(+), 34 deletions(-) diff --git a/tasks.py b/tasks.py index c4db28df..340229b7 100644 --- a/tasks.py +++ b/tasks.py @@ -8,10 +8,11 @@ from glob import glob import requests -from custodian import __version__ as CURRENT_VER from invoke import task from monty.os import cd +from custodian import __version__ as CURRENT_VER + NEW_VER = datetime.datetime.now(tz=datetime.UTC).strftime("%Y.%-m.%-d") diff --git a/tests/ansible/test_interpreter.py b/tests/ansible/test_interpreter.py index 2b2dde54..03b641fc 100644 --- a/tests/ansible/test_interpreter.py +++ b/tests/ansible/test_interpreter.py @@ -5,6 +5,7 @@ from typing import Any import pytest + from custodian.ansible.actions import FileActions from custodian.ansible.interpreter import Modder diff --git a/tests/cp2k/test_handlers.py b/tests/cp2k/test_handlers.py index 901c3541..c7349044 100644 --- a/tests/cp2k/test_handlers.py +++ b/tests/cp2k/test_handlers.py @@ -8,6 +8,9 @@ import warnings from glob import glob +from pymatgen.io.cp2k.inputs import Keyword, KeywordList +from pymatgen.io.cp2k.sets import StaticSet + from custodian.cp2k.handlers import ( AbortHandler, FrozenJobErrorHandler, @@ -17,9 +20,6 @@ get_conv, ) from custodian.cp2k.interpreter import Cp2kModder -from pymatgen.io.cp2k.inputs import Keyword, KeywordList -from pymatgen.io.cp2k.sets import StaticSet - from tests.conftest import TEST_FILES TEST_FILES_DIR = f"{TEST_FILES}/cp2k" diff --git a/tests/cp2k/test_jobs.py b/tests/cp2k/test_jobs.py index ad31a3fb..b75a5686 100644 --- a/tests/cp2k/test_jobs.py +++ b/tests/cp2k/test_jobs.py @@ -7,9 +7,8 @@ from glob import glob from pathlib import Path -from custodian import Custodian from custodian.cp2k.jobs import Cp2kJob - +from custodian.custodian import Custodian from tests.conftest import TEST_FILES MODULE_DIR = Path(__file__).resolve().parent diff --git a/tests/feff/test_handlers.py b/tests/feff/test_handlers.py index ec9b158d..0b46aa49 100644 --- a/tests/feff/test_handlers.py +++ b/tests/feff/test_handlers.py @@ -4,7 +4,6 @@ from glob import glob from custodian.feff.handlers import UnconvergedErrorHandler - from tests.conftest import TEST_FILES __author__ = "Chen Zheng" diff --git a/tests/feff/test_jobs.py b/tests/feff/test_jobs.py index 382bacbb..0d69e71f 100644 --- a/tests/feff/test_jobs.py +++ b/tests/feff/test_jobs.py @@ -1,10 +1,10 @@ import os -from custodian.feff.jobs import FeffJob from monty.os import cd from monty.tempfile import ScratchDir from pymatgen.io.feff.inputs import Atoms, Tags +from custodian.feff.jobs import FeffJob from tests.conftest import TEST_FILES __author__ = "Chen Zheng" @@ -20,7 +20,7 @@ def test_as_from_dict() -> None: f = FeffJob("hello") f2 = FeffJob.from_dict(f.as_dict()) - assert type(f) == type(f2) + assert isinstance(f, FeffJob) assert f2.feff_cmd == "hello" diff --git a/tests/gaussian/test_handlers.py b/tests/gaussian/test_handlers.py index 744d529d..ec75e85e 100644 --- a/tests/gaussian/test_handlers.py +++ b/tests/gaussian/test_handlers.py @@ -6,7 +6,6 @@ from unittest import TestCase from custodian.gaussian.handlers import GaussianErrorHandler, WallTimeErrorHandler - from tests.conftest import TEST_FILES __author__ = "Rasha Atwi" diff --git a/tests/gaussian/test_jobs.py b/tests/gaussian/test_jobs.py index d62d1d1a..8642c78c 100644 --- a/tests/gaussian/test_jobs.py +++ b/tests/gaussian/test_jobs.py @@ -5,7 +5,6 @@ from unittest import TestCase from custodian.gaussian.jobs import GaussianJob - from tests.conftest import TEST_FILES __author__ = "Rasha Atwi" diff --git a/tests/lobster/test_handlers.py b/tests/lobster/test_handlers.py index e20da411..0b5a6dbd 100644 --- a/tests/lobster/test_handlers.py +++ b/tests/lobster/test_handlers.py @@ -1,7 +1,6 @@ import os from custodian.lobster.handlers import ChargeSpillingValidator, EnoughBandsValidator, LobsterFilesValidator - from tests.conftest import TEST_FILES test_files_lobster = f"{TEST_FILES}/lobster/lobsterouts" diff --git a/tests/lobster/test_jobs.py b/tests/lobster/test_jobs.py index 33a6790e..63598dd2 100644 --- a/tests/lobster/test_jobs.py +++ b/tests/lobster/test_jobs.py @@ -1,10 +1,10 @@ import os import shutil -from custodian.lobster.jobs import LobsterJob from monty.os import cd from monty.tempfile import ScratchDir +from custodian.lobster.jobs import LobsterJob from tests.conftest import TEST_FILES test_files_lobster2 = f"{TEST_FILES}/lobster/lobsterins" @@ -63,7 +63,7 @@ class TestLobsterJob: def test_as_from_dict(self) -> None: v = LobsterJob(lobster_cmd="hello") v2 = LobsterJob.from_dict(v.as_dict()) - assert type(v2) == type(v) + assert isinstance(v2, LobsterJob) assert v2.lobster_cmd == "hello" def test_setup(self) -> None: diff --git a/tests/nwchem/test_handlers.py b/tests/nwchem/test_handlers.py index f3eeb59d..30bb3701 100644 --- a/tests/nwchem/test_handlers.py +++ b/tests/nwchem/test_handlers.py @@ -3,7 +3,6 @@ from glob import glob from custodian.nwchem.handlers import NwchemErrorHandler - from tests.conftest import TEST_FILES __author__ = "shyuepingong" diff --git a/tests/qchem/test_handlers.py b/tests/qchem/test_handlers.py index bf34f50c..7b439f0c 100644 --- a/tests/qchem/test_handlers.py +++ b/tests/qchem/test_handlers.py @@ -3,9 +3,9 @@ import unittest from unittest import TestCase -from custodian.qchem.handlers import QChemErrorHandler from pymatgen.io.qchem.inputs import QCInput +from custodian.qchem.handlers import QChemErrorHandler from tests.conftest import TEST_FILES try: diff --git a/tests/qchem/test_job_handler_interaction.py b/tests/qchem/test_job_handler_interaction.py index cc6f20c5..a0609f53 100644 --- a/tests/qchem/test_job_handler_interaction.py +++ b/tests/qchem/test_job_handler_interaction.py @@ -3,10 +3,10 @@ import unittest from unittest import TestCase -from custodian.qchem.handlers import QChemErrorHandler -from custodian.qchem.jobs import QCJob from pymatgen.io.qchem.inputs import QCInput +from custodian.qchem.handlers import QChemErrorHandler +from custodian.qchem.jobs import QCJob from tests.conftest import TEST_FILES try: diff --git a/tests/qchem/test_jobs.py b/tests/qchem/test_jobs.py index 5156ad66..1309973a 100644 --- a/tests/qchem/test_jobs.py +++ b/tests/qchem/test_jobs.py @@ -5,9 +5,9 @@ from unittest.mock import patch import pytest -from custodian.qchem.jobs import QCJob from pymatgen.io.qchem.inputs import QCInput +from custodian.qchem.jobs import QCJob from tests.conftest import TEST_FILES try: diff --git a/tests/test_custodian.py b/tests/test_custodian.py index 35f8a2db..24307963 100644 --- a/tests/test_custodian.py +++ b/tests/test_custodian.py @@ -5,6 +5,8 @@ from glob import glob import pytest +from ruamel.yaml import YAML + from custodian.custodian import ( Custodian, ErrorHandler, @@ -17,7 +19,6 @@ ValidationError, Validator, ) -from ruamel.yaml import YAML class ExitCodeJob(Job): diff --git a/tests/vasp/test_handlers.py b/tests/vasp/test_handlers.py index 56a9b91a..6147862f 100644 --- a/tests/vasp/test_handlers.py +++ b/tests/vasp/test_handlers.py @@ -6,6 +6,10 @@ from glob import glob import pytest +from monty.os.path import zpath +from pymatgen.io.vasp.inputs import Incar, Kpoints, Structure, VaspInput +from pymatgen.util.testing import PymatgenTest + from custodian.utils import tracked_lru_cache from custodian.vasp.handlers import ( AliasingErrorHandler, @@ -25,10 +29,6 @@ VaspErrorHandler, WalltimeHandler, ) -from monty.os.path import zpath -from pymatgen.io.vasp.inputs import Incar, Kpoints, Structure, VaspInput -from pymatgen.util.testing import PymatgenTest - from tests.conftest import TEST_FILES __author__ = "Shyue Ping Ong, Stephen Dacek, Janosh Riebesell" @@ -301,7 +301,7 @@ def test_coef(self) -> None: def test_as_from_dict(self) -> None: handler = VaspErrorHandler("random_name") h2 = VaspErrorHandler.from_dict(handler.as_dict()) - assert type(h2) == type(handler) + assert isinstance(h2, VaspErrorHandler) assert h2.output_filename == "random_name" def test_pssyevx_pdsyevx(self) -> None: @@ -742,7 +742,7 @@ def test_amin(self) -> None: def test_as_from_dict(self) -> None: handler = UnconvergedErrorHandler("random_name.xml") h2 = UnconvergedErrorHandler.from_dict(handler.as_dict()) - assert type(h2) == UnconvergedErrorHandler + assert isinstance(h2, UnconvergedErrorHandler) assert h2.output_filename == "random_name.xml" def test_correct_normal_with_condition(self) -> None: @@ -1164,5 +1164,5 @@ def test_correct(self) -> None: def test_as_from_dict(self) -> None: handler = NonConvergingErrorHandler("OSZICAR_random") h2 = NonConvergingErrorHandler.from_dict(handler.as_dict()) - assert type(h2) == type(handler) + assert isinstance(h2, NonConvergingErrorHandler) assert h2.output_filename == "OSZICAR_random" diff --git a/tests/vasp/test_io.py b/tests/vasp/test_io.py index 06a8ec92..04160a4e 100644 --- a/tests/vasp/test_io.py +++ b/tests/vasp/test_io.py @@ -1,8 +1,8 @@ import pytest -from custodian.utils import tracked_lru_cache -from custodian.vasp.io import load_outcar, load_vasprun from monty.os.path import zpath +from custodian.utils import tracked_lru_cache +from custodian.vasp.io import load_outcar, load_vasprun from tests.conftest import TEST_FILES diff --git a/tests/vasp/test_jobs.py b/tests/vasp/test_jobs.py index 102c0300..086dad7f 100644 --- a/tests/vasp/test_jobs.py +++ b/tests/vasp/test_jobs.py @@ -5,11 +5,11 @@ import pymatgen import pytest -from custodian.vasp.jobs import GenerateVaspInputJob, VaspJob, VaspNEBJob from monty.os import cd from monty.tempfile import ScratchDir from pymatgen.io.vasp import Incar, Kpoints, Poscar +from custodian.vasp.jobs import GenerateVaspInputJob, VaspJob, VaspNEBJob from tests.conftest import TEST_FILES pymatgen.core.SETTINGS["PMG_VASP_PSP_DIR"] = TEST_FILES @@ -19,7 +19,7 @@ class TestVaspJob: def test_as_from_dict(self) -> None: v = VaspJob(["hello"]) v2 = VaspJob.from_dict(v.as_dict()) - assert type(v2) == type(v) + assert isinstance(v2, VaspJob) assert v2.vasp_cmd == ("hello",) def test_setup(self) -> None: @@ -103,7 +103,7 @@ class TestVaspNEBJob: def test_as_from_dict(self) -> None: v = VaspNEBJob(["hello"]) v2 = VaspNEBJob.from_dict(v.as_dict()) - assert type(v2) == type(v) + assert isinstance(v2, VaspNEBJob) assert v2.vasp_cmd == ("hello",) def test_setup(self) -> None: diff --git a/tests/vasp/test_utils.py b/tests/vasp/test_utils.py index 9ea4e753..787df3e8 100644 --- a/tests/vasp/test_utils.py +++ b/tests/vasp/test_utils.py @@ -4,12 +4,12 @@ import numpy as np import pytest -from custodian.vasp.utils import _estimate_num_k_points_from_kspacing, increase_k_point_density from monty.os.path import zpath from pymatgen.core import Lattice, Structure from pymatgen.io.vasp import Kpoints from pymatgen.util.testing import PymatgenTest +from custodian.vasp.utils import _estimate_num_k_points_from_kspacing, increase_k_point_density from tests.conftest import TEST_FILES diff --git a/tests/vasp/test_validators.py b/tests/vasp/test_validators.py index d6ea6adb..23bf3f3a 100644 --- a/tests/vasp/test_validators.py +++ b/tests/vasp/test_validators.py @@ -2,8 +2,8 @@ import shutil import pytest -from custodian.vasp.validators import VaspAECCARValidator, VaspFilesValidator, VaspNpTMDValidator, VasprunXMLValidator +from custodian.vasp.validators import VaspAECCARValidator, VaspFilesValidator, VaspNpTMDValidator, VasprunXMLValidator from tests.conftest import TEST_FILES