Clean up conftest.py imports (#1803)

tests/core/recipes/gaussian_recipes/conftest.py

@@ -1,26 +1,28 @@
 from pathlib import Path
-from shutil import copy
 
 import pytest
-from ase.calculators.calculator import FileIOCalculator
-from ase.calculators.gaussian import Gaussian
-from ase.calculators.lj import LennardJones
-from ase.io import read
 
 FILE_DIR = Path(__file__).parent
 GAUSSIAN_DIR = Path(FILE_DIR, "gaussian_run")
 
 
 def mock_execute(self, *args, **kwargs):
+ from shutil import copy
+
  copy(GAUSSIAN_DIR / "Gaussian.log.gz", "Gaussian.log.gz")
 
 
 @pytest.fixture(autouse=True)
 def patch_execute(monkeypatch):
+ from ase.calculators.calculator import FileIOCalculator
+
  monkeypatch.setattr(FileIOCalculator, "execute", mock_execute)
 
 
 def mock_read_results(self, *args, **kwargs):
+ from ase.calculators.lj import LennardJones
+ from ase.io import read
+
  atoms = read("Gaussian.com")
  atoms.calc = LennardJones()
  atoms.get_potential_energy()
@@ -30,4 +32,6 @@ def mock_read_results(self, *args, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_read_results(monkeypatch):
+ from ase.calculators.gaussian import Gaussian
+
  monkeypatch.setattr(Gaussian, "read_results", mock_read_results)

tests/core/recipes/gulp_recipes/conftest.py

@@ -1,13 +1,8 @@
 import os
 from pathlib import Path
-from shutil import copy
 from unittest import mock
 
 import pytest
-from ase.calculators.calculator import FileIOCalculator
-from ase.calculators.gulp import GULP
-from ase.calculators.lj import LennardJones
-from ase.io import read
 
 FILE_DIR = Path(__file__).parent
 GULP_DIR = Path(FILE_DIR, "gulp_run")
@@ -20,17 +15,24 @@ def mock_settings_env_vars():
 
 
 def mock_execute(self, *args, **kwargs):
+ from shutil import copy
+
  copy(GULP_DIR / "gulp.got.gz", "gulp.got.gz")
  copy(GULP_DIR / "gulp.cif.gz", "gulp.cif.gz")
  copy(GULP_DIR / "gulp.xyz.gz", "gulp.xyz.gz")
 
 
 @pytest.fixture(autouse=True)
 def patch_execute(monkeypatch):
+ from ase.calculators.calculator import FileIOCalculator
+
  monkeypatch.setattr(FileIOCalculator, "execute", mock_execute)
 
 
 def mock_read_results(self, *args, **kwargs):
+ from ase.calculators.lj import LennardJones
+ from ase.io import read
+
  atoms = read("gulp.xyz.gz")
  atoms.calc = LennardJones()
  atoms.get_potential_energy()
@@ -40,6 +42,8 @@ def mock_read_results(self, *args, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_read_results(monkeypatch):
+ from ase.calculators.gulp import GULP
+
  monkeypatch.setattr(GULP, "read_results", mock_read_results)
 
 
@@ -54,6 +58,8 @@ def mock_get_opt_state(self, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_get_opt_state(monkeypatch):
+ from ase.calculators.gulp import GULP
+
  # Monkeypatch the .get_opt_state() method of the GULP calculator object so
  # we aren't fetching the actual state
  monkeypatch.setattr(GULP, "get_opt_state", mock_get_opt_state)

tests/core/recipes/onetep_recipes/conftest.py

@@ -1,7 +1,4 @@
 import pytest
-from ase.calculators.emt import EMT
-from ase.calculators.onetep import OnetepTemplate
-from ase.io import read
 
 
 def mock_execute(self, *args, **kwargs):
@@ -10,10 +7,15 @@ def mock_execute(self, *args, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_execute(monkeypatch):
+ from ase.calculators.onetep import OnetepTemplate
+
  monkeypatch.setattr(OnetepTemplate, "execute", mock_execute)
 
 
 def mock_read_results(self, directory, *args, **kwargs):
+ from ase.calculators.emt import EMT
+ from ase.io import read
+
  atoms = read(directory / "onetep.dat")
  atoms.calc = EMT()
  atoms.get_potential_energy()
@@ -22,4 +24,6 @@ def mock_read_results(self, directory, *args, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_read_results(monkeypatch):
+ from ase.calculators.onetep import OnetepTemplate
+
  monkeypatch.setattr(OnetepTemplate, "read_results", mock_read_results)

tests/core/recipes/orca_recipes/conftest.py

@@ -1,26 +1,29 @@
 from pathlib import Path
-from shutil import copy
 
 import pytest
-from ase.calculators.lj import LennardJones
-from ase.calculators.orca import OrcaTemplate
-from ase.io import write
-from ase.io.orca import read_geom_orcainp
 
 FILE_DIR = Path(__file__).parent
 ORCA_DIR = Path(FILE_DIR, "orca_run")
 
 
 def mock_execute(self, *args, **kwargs):
+ from shutil import copy
+
  copy(ORCA_DIR / "orca.out.gz", "orca.out.gz")
 
 
 @pytest.fixture(autouse=True)
 def patch_execute(monkeypatch):
+ from ase.calculators.orca import OrcaTemplate
+
  monkeypatch.setattr(OrcaTemplate, "execute", mock_execute)
 
 
 def mock_read_results(self, directory, *args, **kwargs):
+ from ase.calculators.lj import LennardJones
+ from ase.io import write
+ from ase.io.orca import read_geom_orcainp
+
  atoms = read_geom_orcainp(directory / "orca.inp")
  write(directory / "orca.xyz", atoms)
  atoms.calc = LennardJones()
@@ -30,4 +33,6 @@ def mock_read_results(self, directory, *args, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_read_results(monkeypatch):
+ from ase.calculators.orca import OrcaTemplate
+
  monkeypatch.setattr(OrcaTemplate, "read_results", mock_read_results)

tests/core/recipes/vasp_recipes/mocked/conftest.py

@@ -1,10 +1,7 @@
 from pathlib import Path
 
 import pytest
-from ase.calculators.emt import EMT
-from ase.io import read, write
 from emmet.core.tasks import TaskDoc
-from monty.os.path import zpath
 
 FILE_DIR = Path(__file__).parent
 PSEUDO_DIR = FILE_DIR / "fake_pseudos"
@@ -13,6 +10,8 @@
 
 
 def mock_run(self, *args, **kwargs):
+ from ase.io import write
+
  write(Path(self.directory) / "CONTCAR", self.atoms)
 
 
@@ -25,6 +24,8 @@ def patch_run(monkeypatch):
 
 
 def mock_read_results(self, *args, **kwargs):
+ from ase.calculators.emt import EMT
+
  atoms = self.atoms
  atoms.calc = EMT()
  atoms.get_potential_energy()
@@ -39,6 +40,9 @@ def patch_read_results(monkeypatch):
 
 
 def mock_taskdoc(*args, **kwargs):
+ from ase.io import read
+ from monty.os.path import zpath
+
  from quacc.atoms.core import check_is_metal
 
  MOCK_TASKDOC.output.bandgap = 0.0 if check_is_metal(read(zpath("CONTCAR"))) else 0.5
@@ -47,4 +51,5 @@ def mock_taskdoc(*args, **kwargs):
 
 @pytest.fixture(autouse=True)
 def patch_taskdoc(monkeypatch):
+
  monkeypatch.setattr("quacc.schemas.vasp.TaskDoc.from_directory", mock_taskdoc)

tests/dask/conftest.py

@@ -1,6 +1,4 @@
-import os
 from pathlib import Path
-from shutil import rmtree
 
 TEST_RESULTS_DIR = Path(__file__).parent / "_test_results"
 TEST_SCRATCH_DIR = Path(__file__).parent / "_test_scratch"
@@ -15,6 +13,8 @@
 if has_import:
 
  def pytest_sessionstart():
+ import os
+
  from dask.distributed import Client, get_client
 
  file_dir = Path(__file__).parent
@@ -28,6 +28,8 @@ def pytest_sessionstart():
  Client()
 
  def pytest_sessionfinish(exitstatus):
+ from shutil import rmtree
+
  if exitstatus == 0:
  from dask.distributed import default_client
 

tests/jobflow/conftest.py

@@ -1,11 +1,12 @@
-import os
 from pathlib import Path
 
 TEST_RESULTS_DIR = Path(__file__).parent / "_test_results"
 TEST_SCRATCH_DIR = Path(__file__).parent / "_test_scratch"
 
 
 def pytest_sessionstart():
+ import os
+
  file_dir = Path(__file__).parent
  os.environ["QUACC_CONFIG_FILE"] = str(file_dir / "quacc.yaml")
  os.environ["QUACC_RESULTS_DIR"] = str(TEST_RESULTS_DIR)

tests/parsl/conftest.py

@@ -1,4 +1,3 @@
-import os
 from pathlib import Path
 
 TEST_RESULTS_DIR = Path(__file__).parent / "_test_results"
@@ -12,6 +11,8 @@
 
 
 def pytest_sessionstart():
+ import os
+
  if parsl:
  parsl.load()
  file_dir = Path(__file__).parent

tests/prefect/conftest.py

@@ -1,4 +1,3 @@
-import os
 from pathlib import Path
 
 import pytest
@@ -14,6 +13,8 @@
 if prefect:
 
  def pytest_sessionstart():
+ import os
+
  from prefect.testing.utilities import prefect_test_harness
 
  file_dir = Path(__file__).parent

tests/redun/conftest.py

@@ -1,11 +1,12 @@
-import os
 from pathlib import Path
 
 TEST_RESULTS_DIR = Path(__file__).parent / "_test_results"
 TEST_SCRATCH_DIR = Path(__file__).parent / "_test_scratch"
 
 
 def pytest_sessionstart():
+ import os
+
  file_dir = Path(__file__).parent
  os.environ["QUACC_CONFIG_FILE"] = str(file_dir / "quacc.yaml")
  os.environ["QUACC_RESULTS_DIR"] = str(TEST_RESULTS_DIR)