Coverage

src/dxtb/_src/basis/indexhelper.py

@@ -1165,7 +1165,7 @@ def allowed_dtypes(self) -> tuple[torch.dtype, ...]:
         """
         return (torch.int16, torch.int32, torch.int64, torch.long)
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         return (
             f"IndexHelper(\n"
             f"  unique_angular={self.unique_angular},\n"
@@ -1187,7 +1187,7 @@ def __str__(self) -> str:
             ")"
         )
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
 

src/dxtb/_src/calculators/config/main.py

@@ -437,10 +437,10 @@ def serialize(value):
 
         return json_string
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         info = self.info()["SCF Options"]
         info_str = ", ".join(f"{key}={value}" for key, value in info.items())
         return f"{self.__class__.__name__}({info_str})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)

src/dxtb/_src/calculators/config/scf.py

@@ -314,7 +314,7 @@ def info(self) -> dict[str, Any]:
             }
         }
 
-    def __str__(self):
+    def __str__(self):  # pragma: no cover
         config_str = [
             f"Configuration for SCF:",
             f"  Guess Method: {self.guess}",
@@ -332,7 +332,7 @@ def __str__(self):
         ]
         return "\n".join(config_str)
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
 
@@ -462,10 +462,10 @@ def info(self) -> dict[str, dict[str, None | float | int | str]]:
             }
         }
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         info = self.info()["Fermi Smearing"]
         info_str = ", ".join(f"{key}={value}" for key, value in info.items())
         return f"{self.__class__.__name__}({info_str})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)

src/dxtb/_src/calculators/properties/vibration/result.py

@@ -183,7 +183,7 @@ def __getitem__(self, key: str) -> Tensor:
             f"Invalid key: '{key}'. Possible keys are '{', '.join(s)}'."
         )
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         text = ""
         for s in get_all_slots(self):
             attr = getattr(self, s)
@@ -200,5 +200,5 @@ def __str__(self) -> str:
         text = text[:-2]
         return f"{self.__class__.__name__}({text})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)

src/dxtb/_src/calculators/result.py

@@ -105,11 +105,11 @@ def __init__(
         self.cenergies = {}
         self.iter = 0
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         """Custom print representation showing all available slots."""
         return f"{self.__class__.__name__}({self.__slots__})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         """Custom print representation showing all available slots."""
         return str(self)
 

src/dxtb/_src/calculators/types/base.py

@@ -927,7 +927,7 @@ def to(self, device: torch.device) -> Self:
 
         return self
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         """
         Return a string representation of the instance.
         """
@@ -953,6 +953,6 @@ def __str__(self) -> str:
             f")"
         )
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         """Return a representation of the instance."""
         return str(self)

src/dxtb/_src/cli/driver.py

@@ -368,6 +368,10 @@ def singlepoint(self) -> Result | Tensor:
 
         raise RuntimeError("No calculation was performed.")
 
-    def __repr__(self) -> str:  # pragma: no cover
+    def __str__(self) -> str:  # pragma: no cover
         """Custom print representation of class."""
         return f"{self.__class__.__name__}({self.args})"
+
+    def __repr__(self) -> str:  # pragma: no cover
+        """Custom print representation of class."""
+        return str(self)

src/dxtb/_src/components/base.py

@@ -42,12 +42,16 @@ def __init__(
     ):
         super().__init__(device, dtype)
 
-    def __str__(self) -> str:
+    def __len__(self) -> int:
+        slots = get_all_slots(self)
+        return len([s for s in slots if not s.startswith("_")])
+
+    def __str__(self) -> str:  # pragma: no cover
         slots = get_all_slots(self)
         s = ", ".join(s for s in slots if not s.startswith("_"))
         return f"{self.__class__.__name__}({s})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
 
@@ -140,7 +144,8 @@ def update(self, **kwargs: Any) -> None:
             else:
                 raise AttributeError(
                     f"Cannot update '{key}' of the '{self.__class__.__name__}' "
-                    "interaction. Invalid attribute."
+                    "interaction. Invalid attribute.\nPossible attributes are: "
+                    f"{', '.join(self.__slots__)}."
                 )
 
             self.cache_invalidate()

src/dxtb/_src/components/interactions/container.py

@@ -292,7 +292,7 @@ def __iadd__(self, other: Container) -> Self:
 
         return self
 
-    def __repr__(self):
+    def __str__(self):  # pragma: no cover
         return (
             f"{self.__class__.__name__}("
             f"label={self.label!r}, "
@@ -302,6 +302,9 @@ def __repr__(self):
             f"batch_mode={self.batch_mode!r})"
         )
 
+    def __repr__(self):  # pragma: no cover
+        return str(self)
+
 
 class Charges(Container):
     """
@@ -318,7 +321,7 @@ def mono(self) -> Tensor:
     def mono(self, mono: Tensor) -> None:
         self._mono = mono
 
-    def __repr__(self):
+    def __str__(self):  # pragma: no cover
         dp_shape = self.dipole.shape if self.dipole is not None else None
         qp_shape = self.quad.shape if self.quad is not None else None
         return (
@@ -329,6 +332,9 @@ def __repr__(self):
             f"batch_mode={self.batch_mode!r})"
         )
 
+    def __repr__(self):  # pragma: no cover
+        return str(self)
+
 
 class Potential(Container):
     """

src/dxtb/_src/components/interactions/dispersion/d4sc.py

@@ -42,10 +42,10 @@
 
 from ..base import Interaction, InteractionCache
 
-__all__ = ["DispersionD4SC", "LABEL_DispersionD4SC", "new_d4sc"]
+__all__ = ["DispersionD4SC", "LABEL_DISPERSIOND4SC", "new_d4sc"]
 
 
-LABEL_DispersionD4SC = "DispersionD4SC"
+LABEL_DISPERSIOND4SC = "DispersionD4SC"
 """Label for the :class:`.DispersionD4SC` interaction, coinciding with the class name."""
 
 

src/dxtb/_src/components/interactions/field/efield.py

@@ -267,10 +267,10 @@ def get_dipole_potential(
         """
         return -cache.vdp
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         return f"{self.__class__.__name__}(field={self.field})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
 

src/dxtb/_src/components/interactions/field/efieldgrad.py

@@ -150,10 +150,10 @@ def get_quadrupole_energy(
         # equivalent: torch.sum(-cache.vqp * charges, dim=-1)
         return 0.5 * einsum("...x,...ix->...i", cache.efg, charges)
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         return f"{self.__class__.__name__}(field_grad={self.field_grad})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
 

src/dxtb/_src/components/interactions/list.py

@@ -39,7 +39,7 @@
 from .container import Charges, Potential
 from .coulomb.secondorder import ES2, LABEL_ES2
 from .coulomb.thirdorder import ES3, LABEL_ES3
-from .dispersion.d4sc import DispersionD4SC, LABEL_DispersionD4SC
+from .dispersion.d4sc import LABEL_DISPERSIOND4SC, DispersionD4SC
 from .field.efield import LABEL_EFIELD, ElectricField
 from .field.efieldgrad import LABEL_EFIELD_GRAD, ElectricFieldGrad
 
@@ -302,7 +302,7 @@ def get_interaction(self, name: str) -> Interaction:
     @_docstring_reset
     def reset_d4sc(self) -> Interaction:
         """Reset tensor attributes to a detached clone of the current state."""
-        return self.reset(LABEL_DispersionD4SC)
+        return self.reset(LABEL_DISPERSIOND4SC)
 
     @_docstring_reset
     def reset_efield(self) -> Interaction:
@@ -328,7 +328,7 @@ def reset_es3(self) -> Interaction:
 
     @_docstring_update
     def update_d4sc(self, **kwargs: Any) -> Interaction:
-        return self.update(LABEL_DispersionD4SC, **kwargs)
+        return self.update(LABEL_DISPERSIOND4SC, **kwargs)
 
     @_docstring_update
     def update_efield(

src/dxtb/_src/exlibs/xitorch/_core/linop.py

@@ -174,7 +174,7 @@ def __init__(
                 stacklevel=2,
             )
 
-    def __repr__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         return (
             "LinearOperator ({}) with shape {}, dtype = {}, device = {}".format(
                 self.__class__.__name__,
@@ -184,6 +184,9 @@ def __repr__(self) -> str:
             )
         )
 
+    def __repr__(self) -> str:  # pragma: no cover
+        return str(self)
+
     @abstractmethod
     def _getparamnames(self, prefix: str = "") -> list[str]:
         """
@@ -655,12 +658,15 @@ def __init__(self, obj: LinearOperator):
         )
         self.obj = obj
 
-    def __repr__(self):
+    def __str__(self):  # pragma: no cover
         return "AdjointLinearOperator with shape {} of:\n - {}".format(
             _shape2str(self.shape),
             _indent(self.obj.__repr__(), 3),
         )
 
+    def __repr__(self):  # pragma: no cover
+        return str(self)
+
     def _mv(self, x: torch.Tensor) -> torch.Tensor:
         if not self.obj.is_rmv_implemented:
             raise RuntimeError(

src/dxtb/_src/integral/base.py

@@ -274,7 +274,7 @@ def gradient(self) -> Tensor:
     def gradient(self, mat: Tensor) -> None:
         self._gradient = mat
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         d = self.__dict__.copy()
         if self._matrix is not None:
             d["_matrix"] = self._matrix.shape
@@ -285,5 +285,5 @@ def __str__(self) -> str:
 
         return f"{self.__class__.__name__}({d})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)

src/dxtb/_src/integral/container.py

@@ -501,7 +501,7 @@ def __len__(self) -> int:
 
     # pretty print
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         attributes = ["hcore", "overlap", "dipole", "quadrupole"]
         details = []
 
@@ -512,7 +512,7 @@ def __str__(self) -> str:
 
         return f"Integrals({', '.join(details)}\n)"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
 
@@ -690,7 +690,7 @@ def checks(self) -> None:
                     f"{defaults.QP_SHAPE}. Got {tensor.shape[-3]}."
                 )
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         attributes = ["hcore", "overlap", "dipole", "quadrupole"]
         details = []
 
@@ -701,5 +701,5 @@ def __str__(self) -> str:
 
         return f"Integrals({', '.join(details)}\n)"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)

src/dxtb/_src/integral/driver/base.py

@@ -179,13 +179,13 @@ def setup(self, positions: Tensor, **kwargs) -> None:
             Cartesian coordinates of all atoms (shape: ``(..., nat, 3)``).
         """
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         return (
             f"{self.__class__.__name__}("
             f"Family: {self.family}, "
             f"Number of Atoms: {self.numbers.shape[-1]}, "
             f"Setup?: {self.is_setup()})"
         )
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)

src/dxtb/_src/loader/lazy/lazy_param.py

@@ -104,7 +104,7 @@ def __getattr__(self, item: Any) -> Any:
 
         return getattr(self._loaded, item)
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         """
         Custom string representation of the `LazyLoaderParam` object.
 
@@ -115,7 +115,7 @@ def __str__(self) -> str:
         """
         return f"LazyLoaderParam({str(self.filepath)})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         """
         Custom representation of the `LazyLoaderParam` object.
 

src/dxtb/_src/scf/mixer/base.py

@@ -72,11 +72,11 @@ def __init__(
         # explicitly set this information
         self._batch_mode = batch_mode
 
-    def __str__(self) -> str:
+    def __str__(self) -> str:  # pragma: no cover
         """Returns representative string."""
         return f"{self.__class__.__name__}({self.iter_step}, {self.options})"
 
-    def __repr__(self) -> str:
+    def __repr__(self) -> str:  # pragma: no cover
         return str(self)
 
     @abstractmethod