Clean up import checks (#2179)

## Summary of Changes

Minor refactoring of import checking.

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

src/quacc/atoms/defects.py

@@ -10,13 +10,12 @@
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from pymatgen.io.ase import AseAtomsAdaptor
 
-has_deps = (
-    find_spec("pymatgen.analysis.defects") is not None
-    and find_spec("shakenbreak") is not None
-)
-
-if has_deps:
+has_pmg_defects = bool(find_spec("pymatgen.analysis.defects"))
+has_shakenbreak = bool(find_spec("shakenbreak"))
+if has_pmg_defects:
     from pymatgen.analysis.defects.generators import VacancyGenerator
+    from pymatgen.analysis.defects.thermo import DefectEntry
+if has_shakenbreak:
     from shakenbreak.input import Distortions
 
 
@@ -25,7 +24,7 @@
     from numpy.typing import NDArray
     from pymatgen.core.structure import Structure
 
-    if has_deps:
+    if has_pmg_defects:
         from pymatgen.analysis.defects.core import Defect
         from pymatgen.analysis.defects.generators import (
             AntiSiteGenerator,
@@ -34,12 +33,13 @@
             SubstitutionGenerator,
             VoronoiInterstitialGenerator,
         )
-        from pymatgen.analysis.defects.thermo import DefectEntry
 
 
 @requires(
-    has_deps, "Missing defect dependencies. Please run pip install quacc[defects]"
+    has_pmg_defects,
+    "Missing pymatgen-analysis-defects. Please run pip install quacc[defects]",
 )
+@requires(has_shakenbreak, "Missing shakenbreak. Please run pip install quacc[defects]")
 def make_defects_from_bulk(
     atoms: Atoms,
     defect_gen: (
@@ -139,6 +139,10 @@ def make_defects_from_bulk(
     return final_defects
 
 
+@requires(
+    has_pmg_defects,
+    "Missing pymatgen-analysis-defects. Please run pip install quacc[defects]",
+)
 def get_defect_entry_from_defect(
     defect: Defect, defect_supercell: Structure, defect_charge: int
 ) -> DefectEntry:
@@ -159,8 +163,6 @@ def get_defect_entry_from_defect(
     DefectEntry
         defect entry
     """
-    from pymatgen.analysis.defects.thermo import DefectEntry  # skipcq: PYL-W0621
-
     # Find defect's fractional coordinates and remove it from supercell
     for site in defect_supercell:
         if site.species.elements[0].symbol == DummySpecies().symbol:

src/quacc/atoms/phonons.py

@@ -11,7 +11,7 @@
 from pymatgen.io.phonopy import get_phonopy_structure, get_pmg_structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
-has_phonopy = find_spec("phonopy")
+has_phonopy = bool(find_spec("phonopy"))
 
 if has_phonopy:
     from phonopy import Phonopy

src/quacc/calculators/qchem/qchem_custodian.py

@@ -12,7 +12,7 @@
 if TYPE_CHECKING:
     from pathlib import Path
 
-has_ob = find_spec("openbabel")
+has_ob = bool(find_spec("openbabel"))
 
 _DEFAULT_SETTING = ()
 

src/quacc/calculators/vasp/params.py

@@ -3,7 +3,7 @@
 from __future__ import annotations
 
 import logging
-from importlib import util
+from importlib.util import find_spec
 from typing import TYPE_CHECKING
 
 import numpy as np
@@ -14,7 +14,8 @@
 from quacc.atoms.core import check_is_metal
 from quacc.utils.kpts import convert_pmg_kpts
 
-has_atomate2 = util.find_spec("atomate2")
+has_atomate2 = bool(find_spec("atomate2"))
+
 if TYPE_CHECKING:
     from typing import Any, Literal
 

src/quacc/recipes/common/defects.py

@@ -10,10 +10,8 @@
 from quacc import subflow
 from quacc.atoms.defects import make_defects_from_bulk
 
-has_deps = (
-    find_spec("shakenbreak") is not None
-    and find_spec("pymatgen.analysis.defects") is not None
-)
+has_pmg_defects = bool(find_spec("pymatgen.analysis.defects"))
+has_shakenbreak = bool(find_spec("shakenbreak"))
 
 
 if TYPE_CHECKING:
@@ -26,9 +24,10 @@
 
 @subflow
 @requires(
-    has_deps,
-    "shakenbreak and pymatgen-analysis-defects must be installed. Run `pip install quacc[defects]`",
+    has_pmg_defects,
+    "Missing pymatgen-analysis-defects. Please run pip install quacc[defects]",
 )
+@requires(has_shakenbreak, "Missing shakenbreak. Please run pip install quacc[defects]")
 def bulk_to_defects_subflow(
     atoms: Atoms,
     relax_job: Job,

src/quacc/recipes/common/phonons.py

@@ -12,7 +12,8 @@
 from quacc.runners.phonons import run_phonopy
 from quacc.schemas.phonons import summarize_phonopy
 
-has_deps = find_spec("phonopy") is not None and find_spec("seekpath") is not None
+has_phonopy = bool(find_spec("phonopy"))
+has_seekpath = bool(find_spec("seekpath"))
 
 if TYPE_CHECKING:
     from typing import Any
@@ -22,14 +23,13 @@
     from quacc import Job
     from quacc.schemas._aliases.phonons import PhononSchema
 
-    if has_deps:
+    if has_phonopy:
         from phonopy import Phonopy
 
 
 @subflow
-@requires(
-    has_deps, "Phonopy and seekpath must be installed. Run `pip install quacc[phonons]`"
-)
+@requires(has_phonopy, "Phonopy must be installed. Run `pip install quacc[phonons]`")
+@requires(has_seekpath, "Seekpath must be installed. Run `pip install quacc[phonons]`")
 def phonon_subflow(
     atoms: Atoms,
     force_job: Job,

src/quacc/recipes/emt/defects.py

@@ -2,6 +2,7 @@
 
 from __future__ import annotations
 
+from importlib.util import find_spec
 from typing import TYPE_CHECKING
 
 from monty.dev import requires
@@ -12,13 +13,11 @@
 from quacc.utils.dicts import recursive_dict_merge
 from quacc.wflow_tools.customizers import customize_funcs
 
-try:
-    import shakenbreak  # noqa: F401
-    from pymatgen.analysis.defects.generators import VacancyGenerator
+has_pmg_defects = bool(find_spec("pymatgen.analysis.defects"))
+has_shakenbreak = bool(find_spec("shakenbreak"))
 
-    has_deps = True
-except ImportError:
-    has_deps = False
+if has_pmg_defects:
+    from pymatgen.analysis.defects.generators import VacancyGenerator
 
 
 if TYPE_CHECKING:
@@ -28,7 +27,7 @@
 
     from quacc.schemas._aliases.ase import OptSchema, RunSchema
 
-    if has_deps:
+    if has_pmg_defects:
         from pymatgen.analysis.defects.generators import (
             AntiSiteGenerator,
             ChargeInterstitialGenerator,
@@ -40,8 +39,10 @@
 
 @flow
 @requires(
-    has_deps, "Missing defect dependencies. Please run pip install quacc[defects]"
+    has_pmg_defects,
+    "Missing pymatgen-analysis-defects. Please run pip install quacc[defects]",
 )
+@requires(has_shakenbreak, "Missing shakenbreak. Please run pip install quacc[defects]")
 def bulk_to_defects_flow(
     atoms: Atoms,
     defect_gen: (

src/quacc/recipes/mlp/phonons.py

@@ -12,7 +12,8 @@
 from quacc.recipes.mlp.core import relax_job, static_job
 from quacc.wflow_tools.customizers import customize_funcs
 
-has_deps = find_spec("phonopy") is not None and find_spec("seekpath") is not None
+has_phonopy = bool(find_spec("phonopy"))
+has_seekpath = bool(find_spec("seekpath"))
 
 if TYPE_CHECKING:
     from typing import Any, Callable, Literal
@@ -24,8 +25,10 @@
 
 @flow
 @requires(
-    has_deps,
-    message="Phonopy and seekpath must be installed. Run `pip install quacc[phonons]`",
+    has_phonopy, message="Phonopy must be installed. Run `pip install quacc[phonons]`"
+)
+@requires(
+    has_seekpath, message="Seekpath must be installed. Run `pip install quacc[phonons]`"
 )
 def phonon_flow(
     atoms: Atoms,

src/quacc/recipes/newtonnet/core.py

@@ -2,6 +2,7 @@
 
 from __future__ import annotations
 
+from importlib.util import find_spec
 from typing import TYPE_CHECKING
 
 from ase.vibrations.data import VibrationsData
@@ -13,15 +14,13 @@
 from quacc.schemas.ase import summarize_opt_run, summarize_run, summarize_vib_and_thermo
 from quacc.utils.dicts import recursive_dict_merge
 
-try:
-    from sella import Sella
-except ImportError:
-    Sella = None
+has_sella = bool(find_spec("sella"))
+has_newtonnet = bool(find_spec("newtonnet"))
 
-try:
+if has_sella:
+    from sella import Sella
+if has_newtonnet:
     from newtonnet.utils.ase_interface import MLAseCalculator as NewtonNet
-except ImportError:
-    NewtonNet = None
 
 if TYPE_CHECKING:
     from typing import Any
@@ -34,7 +33,9 @@
 
 
 @job
-@requires(NewtonNet, "NewtonNet must be installed. Refer to the quacc documentation.")
+@requires(
+    has_newtonnet, "NewtonNet must be installed. Refer to the quacc documentation."
+)
 def static_job(
     atoms: Atoms,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
@@ -75,7 +76,9 @@ def static_job(
 
 
 @job
-@requires(NewtonNet, "NewtonNet must be installed. Refer to the quacc documentation.")
+@requires(
+    has_newtonnet, "NewtonNet must be installed. Refer to the quacc documentation."
+)
 def relax_job(
     atoms: Atoms,
     opt_params: OptParams | None = None,
@@ -109,7 +112,7 @@ def relax_job(
         "model_path": SETTINGS.NEWTONNET_MODEL_PATH,
         "settings_path": SETTINGS.NEWTONNET_CONFIG_PATH,
     }
-    opt_defaults = {"optimizer": Sella} if Sella else {}
+    opt_defaults = {"optimizer": Sella} if has_sella else {}
 
     calc_flags = recursive_dict_merge(calc_defaults, calc_kwargs)
     opt_flags = recursive_dict_merge(opt_defaults, opt_params)
@@ -123,7 +126,9 @@ def relax_job(
 
 
 @job
-@requires(NewtonNet, "NewtonNet must be installed. Refer to the quacc documentation.")
+@requires(
+    has_newtonnet, "NewtonNet must be installed. Refer to the quacc documentation."
+)
 def freq_job(
     atoms: Atoms,
     temperature: float = 298.15,

src/quacc/recipes/newtonnet/ts.py

@@ -2,6 +2,7 @@
 
 from __future__ import annotations
 
+from importlib.util import find_spec
 from typing import TYPE_CHECKING
 
 from monty.dev import requires
@@ -12,15 +13,14 @@
 from quacc.schemas.ase import summarize_opt_run
 from quacc.utils.dicts import recursive_dict_merge
 
-try:
-    from sella import IRC, Sella
-except ImportError:
-    Sella = None
+has_sella = bool(find_spec("sella"))
+has_newtonnet = bool(find_spec("newtonnet"))
 
-try:
+if has_sella:
+    from sella import IRC, Sella
+if has_newtonnet:
     from newtonnet.utils.ase_interface import MLAseCalculator as NewtonNet
-except ImportError:
-    NewtonNet = None
+
 
 if TYPE_CHECKING:
     from typing import Any, Literal
@@ -44,8 +44,10 @@ class QuasiIRCSchema(OptSchema):
 
 
 @job
-@requires(NewtonNet, "NewtonNet must be installed. Refer to the quacc documentation.")
-@requires(Sella, "Sella must be installed. Refer to the quacc documentation.")
+@requires(
+    has_newtonnet, "NewtonNet must be installed. Refer to the quacc documentation."
+)
+@requires(has_sella, "Sella must be installed. Refer to the quacc documentation.")
 def ts_job(
     atoms: Atoms,
     use_custom_hessian: bool = False,
@@ -123,8 +125,10 @@ def ts_job(
 
 
 @job
-@requires(NewtonNet, "NewtonNet must be installed. Refer to the quacc documentation.")
-@requires(Sella, "Sella must be installed. Refer to the quacc documentation.")
+@requires(
+    has_newtonnet, "NewtonNet must be installed. Refer to the quacc documentation."
+)
+@requires(has_sella, "Sella must be installed. Refer to the quacc documentation.")
 def irc_job(
     atoms: Atoms,
     direction: Literal["forward", "reverse"] = "forward",
@@ -199,8 +203,10 @@ def irc_job(
 
 
 @job
-@requires(NewtonNet, "NewtonNet must be installed. Refer to the quacc documentation.")
-@requires(Sella, "Sella must be installed. Refer to the quacc documentation.")
+@requires(
+    has_newtonnet, "NewtonNet must be installed. Refer to the quacc documentation."
+)
+@requires(has_sella, "Sella must be installed. Refer to the quacc documentation.")
 def quasi_irc_job(
     atoms: Atoms,
     direction: Literal["forward", "reverse"] = "forward",

src/quacc/recipes/psi4/core.py

@@ -10,7 +10,7 @@
 from quacc import job
 from quacc.recipes.psi4._base import run_and_summarize
 
-has_psi4 = find_spec("psi4") is not None
+has_psi4 = bool(find_spec("psi4"))
 
 if TYPE_CHECKING:
     from ase.atoms import Atoms

src/quacc/recipes/qchem/core.py

@@ -2,18 +2,17 @@
 
 from __future__ import annotations
 
+from importlib.util import find_spec
 from typing import TYPE_CHECKING
 
 from quacc import job
 from quacc.recipes.qchem._base import run_and_summarize, run_and_summarize_opt
 from quacc.utils.dicts import recursive_dict_merge
 
-try:
-    from sella import Sella
+has_sella = bool(find_spec("sella"))
 
-    has_sella = True
-except ImportError:
-    has_sella = False
+if has_sella:
+    from sella import Sella
 
 if TYPE_CHECKING:
     from ase.atoms import Atoms