Further cleanup of testing suite (#971)

Co-authored-by: deepsource-autofix[bot] <62050782+deepsource-autofix[bot]@users.noreply.github.com>

.github/workflows/tests.yaml

@@ -81,9 +81,15 @@ jobs:
       - name: Make quacc config
         run: quacc set WORKFLOW_ENGINE covalent
 
+      - name: Start Covalent server
+        run: covalent start
+
       - name: Run tests with pytest
         run: pytest -k 'covalent' --cov=quacc --cov-report=xml
 
+      - name: Stop Covalent server
+        run: covalent stop
+
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3
         if: github.repository == 'Quantum-Accelerators/quacc'
@@ -121,7 +127,7 @@ jobs:
         run: quacc set WORKFLOW_ENGINE ${{ matrix.wflow_engine }}
 
       - name: Run tests with pytest
-        run: pytest tests/${{ matrix.wflow_engine }}_tests --cov=quacc --cov-report=xml
+        run: pytest -k '${{ matrix.wflow_engine }}' --cov=quacc --cov-report=xml
 
       - name: Upload coverage to Codecov
         uses: codecov/codecov-action@v3
@@ -201,15 +207,12 @@ jobs:
           activate-environment: quacc-env
 
       - name: Install conda packages
-        run: |
-          conda install -n base conda-libmamba-solver
-          conda install -c conda-forge dftbplus
+        run: conda install -c conda-forge dftbplus
 
       - name: Install pip packages
         run: |
           pip install -r tests/requirements.txt
-          pip install -r tests/requirements-tblite.txt
-          pip install -r tests/requirements-defects.txt
+          pip install -r tests/requirements-tblite-dftbplus-defects.txt
           pip install .[dev]
 
       - name: Run tests with pytest
@@ -248,15 +251,12 @@ jobs:
           activate-environment: quacc-env
 
       - name: Install conda packages
-        run: |
-          conda install -n base conda-libmamba-solver
-          conda install -c conda-forge openbabel
+        run: conda install -c conda-forge openbabel
 
       - name: Install pip packages
         run: |
           pip install -r tests/requirements.txt
-          pip install -r tests/requirements-optimizers.txt
-          pip install -r tests/requirements-newtonnet.txt
+          pip install -r tests/requirements-qchem-sella-newtonnet.txt
           pip install .[dev]
 
       - name: Run tests with pytest

pyproject.toml

@@ -77,7 +77,7 @@ exclude = ["**/__pycache__"]
 
 [tool.pytest.ini_options]
 minversion = "6.0"
-addopts = ["-p no:warnings"]
+addopts = ["-p no:warnings", "--import-mode=importlib"]
 xfail_strict = true
 log_cli_level = "warn"
 testpaths = ["tests"]
@@ -101,6 +101,7 @@ source = ["src"]
 exclude_lines = [
     "if TYPE_CHECKING:",
     "if __name__ == .__main__.:",
+    "except ImportError:",
 ]
 
 [tool.ruff]

src/quacc/utils/wflows.py

@@ -40,8 +40,8 @@ def job(_func: Callable | None = None, **kwargs) -> Job:
     All `#!Python @job`-decorated functions are transformed into their corresponding
     decorator.
 
-    The wrapped function can also be stripped of its decorator
-    by calling the `#!Python .__wrapped__` attribute.
+    The wrapped function can also be stripped of its decorator by calling the
+    `#!Python .__wrapped__` attribute.
 
     ```python
     from quacc import job

tests/conftest.py

@@ -1,6 +1,4 @@
-import contextlib
 import os
-import subprocess
 from pathlib import Path
 from shutil import rmtree
 
@@ -17,14 +15,6 @@ def pytest_sessionstart():
     os.makedirs(SETTINGS.RESULTS_DIR, exist_ok=True)
     os.makedirs(SETTINGS.SCRATCH_DIR, exist_ok=True)
 
-    if SETTINGS.WORKFLOW_ENGINE == "covalent":
-        subprocess.run(["covalent", "start"], check=True)
-    elif SETTINGS.WORKFLOW_ENGINE == "parsl":
-        import parsl
-
-        with contextlib.suppress(Exception):
-            parsl.load()
-
 
 def pytest_sessionfinish():
     rmtree(TEST_RESULTS_DIR, ignore_errors=True)

tests/covalent_tests/test_covalent_db.py

@@ -3,20 +3,15 @@
 import pytest
 from maggma.stores import MemoryStore
 
-try:
-    import covalent as ct
+ct = pytest.importorskip("covalent")
 
-except ImportError:
-    ct = None
-
-
-@pytest.mark.skipif(
-    ct is None or os.environ.get("GITHUB_ACTIONS", False) is False,
+pytestmark = pytest.mark.skipif(
+    os.environ.get("GITHUB_ACTIONS", False) is False,
     reason="This test is only meant to be run on GitHub Actions with Covalent",
 )
-def test_covalent_to_db():
-    import covalent as ct
 
+
+def test_covalent_to_db():
     from quacc.utils.db import covalent_to_db
 
     @ct.electron
@@ -52,10 +47,6 @@ def workflow(a, b):
         covalent_to_db(store, dispatch_ids=["bad-value"], results_dir="bad-value")
 
 
-@pytest.mark.skipif(
-    ct is None or os.environ.get("GITHUB_ACTIONS", False) is False,
-    reason="This test is only meant to be run on GitHub Actions with Covalent",
-)
 def test_covalent_db_tutorial():
     # Connect to the database
 

tests/covalent_tests/test_covalent_syntax.py

@@ -1,15 +1,14 @@
 import pytest
 
-from quacc import flow, job, subflow
+from quacc import SETTINGS, flow, job, subflow
 
-try:
-    import covalent as ct
+ct = pytest.importorskip("covalent")
+pytestmark = pytest.mark.skipif(
+    SETTINGS.WORKFLOW_ENGINE != "covalent",
+    reason="Requires Covalent as the workflow manager",
+)
 
-except ImportError:
-    ct = None
 
-
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_covalent_decorators(tmpdir):
     tmpdir.chdir()
 
@@ -56,7 +55,6 @@ def dynamic_workflow(a, b, c):
     ]
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_covalent_decorators_args(tmpdir):
     tmpdir.chdir()
 

tests/covalent_tests/test_covalent_tutorials.py

@@ -1,17 +1,18 @@
 import pytest
 from ase.build import bulk
 
-from quacc import flow
+from quacc import SETTINGS, flow
 from quacc.recipes.emt.core import relax_job, static_job
 
-try:
-    import covalent as ct
+ct = pytest.importorskip("covalent")
+
 
-except ImportError:
-    ct = None
+pyttestmark = pytest.mark.skipif(
+    SETTINGS.WORKFLOW_ENGINE != "covalent",
+    reason="This test requires Covalent as the workflow engine",
+)
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_quickstart(tmpdir):
     tmpdir.chdir()
 
@@ -31,7 +32,6 @@ def test_quickstart(tmpdir):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial1a(tmpdir):
     tmpdir.chdir()
 
@@ -56,7 +56,6 @@ def test_tutorial1a(tmpdir):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial1b(tmpdir):
     tmpdir.chdir()
 
@@ -71,7 +70,6 @@ def test_tutorial1b(tmpdir):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial2a(tmpdir):
     tmpdir.chdir()
     import covalent as ct
@@ -101,7 +99,6 @@ def workflow(atoms):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial2b(tmpdir):
     tmpdir.chdir()
 
@@ -131,7 +128,6 @@ def workflow(atoms1, atoms2):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial2c(tmpdir):
     tmpdir.chdir()
 
@@ -153,7 +149,6 @@ def workflow(atoms):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial_excecutor1(tmpdir):
     tmpdir.chdir()
 
@@ -168,7 +163,6 @@ def workflow4(atoms):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_tutorial_excecutor2(tmpdir):
     tmpdir.chdir()
 
@@ -186,7 +180,6 @@ def workflow5(atoms):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_comparison1(tmpdir):
     tmpdir.chdir()
 
@@ -215,7 +208,6 @@ def workflow(a, b, c):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_comparison2(tmpdir):
     tmpdir.chdir()
 
@@ -251,7 +243,6 @@ def workflow(a, b, c):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_comparison3(tmpdir):
     tmpdir.chdir()
     import covalent as ct
@@ -275,7 +266,6 @@ def workflow(a, b, c):
     assert result.status == "COMPLETED"
 
 
-@pytest.mark.skipif(ct is None, reason="This test requires Covalent")
 def test_comparison4(tmpdir):
     tmpdir.chdir()
 

tests/custodian_tests/test_qchem_custodian.py

@@ -1,10 +1,7 @@
 import pytest
 from custodian import Custodian
 
-try:
-    import openbabel as ob
-except ImportError:
-    ob = None
+ob = pytest.importorskip("openbabel")
 
 
 class MockRun:
@@ -33,10 +30,6 @@ def patch_custodian_run(monkeypatch):
     monkeypatch.setattr(Custodian, "run", mock_custodian_run)
 
 
-@pytest.mark.skipif(
-    ob is None,
-    reason="Openbabel needed for test.",
-)
 def test_run_qchem_custodian(monkeypatch):
     from quacc.custodian.qchem import run_custodian
 

tests/jobflow_tests/test_jobflow_syntax.py

@@ -1,19 +1,18 @@
 import pytest
 from maggma.stores import MemoryStore
 
-from quacc import flow, job, subflow
+from quacc import SETTINGS, flow, job, subflow
 
-try:
-    import jobflow as jf
+jf = pytest.importorskip("jobflow")
 
-except ImportError:
-    jf = None
+pytestmark = pytest.mark.skipif(
+    SETTINGS.WORKFLOW_ENGINE != "jobflow",
+    reason="Jobflow needs to be the workflow engine",
+)
 
-if jf:
-    STORE = jf.JobStore(MemoryStore())
+STORE = jf.JobStore(MemoryStore())
 
 
-@pytest.mark.skipif(jf is None, reason="Jobflow not installed")
 def test_jobflow_decorators(tmpdir):
     tmpdir.chdir()
 
@@ -41,7 +40,6 @@ def workflow(a, b, c):
     assert isinstance(add_distributed([1, 2, 3], 4)[0], jf.Job)
 
 
-@pytest.mark.skipif(jf is None, reason="Jobflow not installed")
 def test_jobflow_decorators_args(tmpdir):
     tmpdir.chdir()