Raise Import Warnings (#461)

* Raise Import Warnings

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* return stacklevel=2

* fix spacing

* Add more tests

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* fix types

* ignore

* update error message

* clean up

---------

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

Author: jan-janssen

atomistics/calculators/__init__.py

@@ -9,8 +9,9 @@
     optimize_volume_with_ase,
 )
 from atomistics.calculators.hessian import evaluate_with_hessian
+from atomistics.shared.import_warning import raise_warning
 
-__all__ = [
+__all__: list[str] = [
     "calc_molecular_dynamics_langevin_with_ase",
     "calc_molecular_dynamics_npt_with_ase",
     "calc_molecular_dynamics_thermal_expansion_with_ase",
@@ -21,6 +22,35 @@
     "optimize_volume_with_ase",
     "evaluate_with_hessian",
 ]
+lammps_functions: list[str] = [
+    "calc_molecular_dynamics_thermal_expansion_with_lammpslib",
+    "calc_molecular_dynamics_nph_with_lammpslib",
+    "calc_molecular_dynamics_npt_with_lammpslib",
+    "calc_molecular_dynamics_nvt_with_lammpslib",
+    "calc_molecular_dynamics_langevin_with_lammpslib",
+    "calc_static_with_lammpslib",
+    "evaluate_with_lammpslib",
+    "evaluate_with_lammpslib_library_interface",
+    "get_potential_dataframe",
+    "get_potential_by_name",
+    "optimize_positions_and_volume_with_lammpslib",
+    "optimize_positions_with_lammpslib",
+]
+lammps_phonon_functions: list[str] = ["calc_molecular_dynamics_phonons_with_lammpslib"]
+quantum_espresso_function: list[str] = [
+    "calc_static_with_qe",
+    "evaluate_with_qe",
+    "optimize_positions_and_volume_with_qe",
+]
+sphinx_functions: list[str] = ["evaluate_with_sphinx"]
+vasp_functions: list[str] = [
+    "evaluate_with_vasp",
+    "calc_static_with_vasp",
+    "optimize_positions_and_volume_with_vasp",
+    "optimize_positions_with_vasp",
+    "optimize_cell_with_vasp",
+    "optimize_volume_with_vasp",
+]
 
 
 try:
@@ -29,14 +59,11 @@
         evaluate_with_qe,
         optimize_positions_and_volume_with_qe,
     )
+except ImportError as e:
+    raise_warning(module_list=quantum_espresso_function, import_error=e)
+else:
+    __all__ += quantum_espresso_function
 
-    __all__ += [
-        "calc_static_with_qe",
-        "evaluate_with_qe",
-        "optimize_positions_and_volume_with_qe",
-    ]
-except ImportError:
-    pass
 
 try:
     from atomistics.calculators.lammps import (
@@ -53,43 +80,31 @@
         optimize_positions_and_volume_with_lammpslib,
         optimize_positions_with_lammpslib,
     )
+except ImportError as e:
+    raise_warning(module_list=lammps_functions, import_error=e)
+else:
+    __all__ += lammps_functions
 
-    __all__ += [
-        "calc_molecular_dynamics_thermal_expansion_with_lammpslib",
-        "calc_molecular_dynamics_nph_with_lammpslib",
-        "calc_molecular_dynamics_npt_with_lammpslib",
-        "calc_molecular_dynamics_nvt_with_lammpslib",
-        "calc_molecular_dynamics_langevin_with_lammpslib",
-        "calc_static_with_lammpslib",
-        "evaluate_with_lammpslib",
-        "evaluate_with_lammpslib_library_interface",
-        "get_potential_dataframe",
-        "get_potential_by_name",
-        "optimize_positions_and_volume_with_lammpslib",
-        "optimize_positions_with_lammpslib",
-    ]
-except ImportError:
-    pass
 
 try:
     from atomistics.calculators.lammps.phonon import (
         calc_molecular_dynamics_phonons_with_lammpslib,
     )
+except ImportError as e:
+    raise_warning(module_list=lammps_phonon_functions, import_error=e)
+else:
+    __all__ += lammps_phonon_functions
 
-    __all__ += ["calc_molecular_dynamics_phonons_with_lammpslib"]
-except ImportError:
-    pass
 
 try:
     from atomistics.calculators.sphinxdft import (
         evaluate_with_sphinx,
     )
+except ImportError as e:
+    raise_warning(module_list=sphinx_functions, import_error=e)
+else:
+    __all__ += sphinx_functions
 
-    __all__ += [
-        "evaluate_with_sphinx",
-    ]
-except ImportError:
-    pass
 
 try:
     from atomistics.calculators.vasp import (
@@ -100,14 +115,7 @@
         optimize_positions_with_vasp,
         optimize_volume_with_vasp,
     )
-
-    __all__ += [
-        "evaluate_with_vasp",
-        "calc_static_with_vasp",
-        "optimize_positions_and_volume_with_vasp",
-        "optimize_positions_with_vasp",
-        "optimize_cell_with_vasp",
-        "optimize_volume_with_vasp",
-    ]
-except ImportError:
-    pass
+except ImportError as e:
+    raise_warning(module_list=vasp_functions, import_error=e)
+else:
+    __all__ += vasp_functions

atomistics/calculators/lammps/__init__.py

@@ -14,20 +14,9 @@
     get_potential_by_name,
     get_potential_dataframe,
 )
+from atomistics.shared.import_warning import raise_warning
 
-try:
-    from atomistics.calculators.lammps.phonon import (
-        calc_molecular_dynamics_phonons_with_lammpslib,
-    )
-
-    __all__ = [
-        "calc_molecular_dynamics_phonons_with_lammpslib",
-    ]
-except ImportError:
-    __all__ = []
-
-
-__all__ += [
+__all__: list[str] = [
     "calc_molecular_dynamics_thermal_expansion_with_lammpslib",
     "calc_molecular_dynamics_nph_with_lammpslib",
     "calc_molecular_dynamics_npt_with_lammpslib",
@@ -41,3 +30,14 @@
     "get_potential_dataframe",
     "get_potential_by_name",
 ]
+lammps_phonon_functions: list[str] = ["calc_molecular_dynamics_phonons_with_lammpslib"]
+
+
+try:
+    from atomistics.calculators.lammps.phonon import (
+        calc_molecular_dynamics_phonons_with_lammpslib,
+    )
+except ImportError as e:
+    raise_warning(module_list=lammps_phonon_functions, import_error=e)
+else:
+    __all__ += lammps_phonon_functions

atomistics/referencedata/__init__.py

@@ -1,6 +1,14 @@
 from atomistics.referencedata.wikipedia import (
     get_elastic_properties as get_elastic_properties_from_wikipedia,
 )
+from atomistics.shared.import_warning import raise_warning
+
+__all__: list[str] = ["get_elastic_properties_from_wikipedia"]
+data_functions: list[str] = [
+    "get_chemical_information_from_mendeleev",
+    "get_chemical_information_from_wolframalpha",
+]
+
 
 try:
     from atomistics.referencedata.mendeleev import (
@@ -9,13 +17,7 @@
     from atomistics.referencedata.wolframalpha import (
         get_chemical_information as get_chemical_information_from_wolframalpha,
     )
-except ImportError:
-    __all__ = []
+except ImportError as e:
+    raise_warning(module_list=data_functions, import_error=e)
 else:
-    __all__ = [
-        "get_chemical_information_from_mendeleev",
-        "get_chemical_information_from_wolframalpha",
-    ]
-
-
-__all__ += ["get_elastic_properties_from_wikipedia"]
+    __all__ += data_functions

atomistics/shared/import_warning.py

@@ -0,0 +1,21 @@
+import warnings
+
+
+def raise_warning(module_list, import_error):
+    if len(module_list) == 1:
+        warnings.warn(
+            message=module_list[0]
+            + "() is not available as the import of the"
+            + import_error.msg[2:]
+            + " failed.",
+            stacklevel=2,
+        )
+    else:
+        error_msg = "(), ".join(module_list[:-1]) + "() and " + module_list[-1] + "()"
+        warnings.warn(
+            message=error_msg
+            + " are not available as the import of the"
+            + import_error.msg[2:]
+            + " failed.",
+            stacklevel=2,
+        )

atomistics/workflows/__init__.py

@@ -1,3 +1,4 @@
+from atomistics.shared.import_warning import raise_warning
 from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow
 from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow
 from atomistics.workflows.langevin import LangevinWorkflow
@@ -11,7 +12,7 @@
     optimize_volume,
 )
 
-__all__ = [
+__all__: list[str] = [
     "ElasticMatrixWorkflow",
     "EnergyVolumeCurveWorkflow",
     "LangevinWorkflow",
@@ -21,15 +22,16 @@
     "optimize_positions_and_volume",
     "optimize_volume",
 ]
+phonopy_workflows: list[str] = [
+    "PhonopyWorkflow",
+    "QuasiHarmonicWorkflow",
+]
 
 
 try:  # in case phonopy is not installed
     from atomistics.workflows.phonons.workflow import PhonopyWorkflow
     from atomistics.workflows.quasiharmonic import QuasiHarmonicWorkflow
-
-    __all__ += [
-        "PhonopyWorkflow",
-        "QuasiHarmonicWorkflow",
-    ]
-except ImportError:
-    pass
+except ImportError as e:
+    raise_warning(module_list=phonopy_workflows, import_error=e)
+else:
+    __all__ += phonopy_workflows

pyproject.toml

@@ -116,6 +116,10 @@ ignore = [
     "B026",
     # ignore line-length violations
     "E501",
+    # ignore unused imports in init files
+    "F401",
+    # ignore invalid format for __all__
+    "PLE0605",
     # Too many arguments in function definition
     "PLR0913",
     # Magic value used in comparison

tests/test_import_warning.py

@@ -0,0 +1,16 @@
+from unittest import TestCase
+from atomistics.shared.import_warning import raise_warning
+
+
+class TestImportWarning(TestCase):
+    def test_import_warning(self):
+        with self.assertWarns(Warning):
+            try:
+                import this_package_does_not_exist
+            except ImportError as e:
+                raise_warning(module_list=["a"], import_error=e)
+        with self.assertWarns(Warning):
+            try:
+                import this_package_does_not_exist
+            except ImportError as e:
+                raise_warning(module_list=["a", "b", "c"], import_error=e)