Make AimsSpeciesFile a dataclass (#4054)

* Modify for proper dataclass

remove commented code and __init__ function

* refactor and use Self return type for from_... methods

---------

Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>

src/pymatgen/io/aims/inputs.py

@@ -689,70 +689,43 @@ def from_dict(cls, dct: dict[str, Any]) -> Self:
         return cls(_parameters=decoded["parameters"])
 
 
+@dataclass
 class AimsSpeciesFile:
-    """An FHI-aims single species' defaults file."""
+    """An FHI-aims single species' defaults file.
 
-    def __init__(self, data: str, label: str | None = None) -> None:
-        """
-        Args:
-            data (str): A string of the complete species defaults file
-            label (str): A string representing the name of species
-        """
-        self.data = data
-        self.label = label
+    Attributes:
+        data (str): A string of the complete species defaults file
+        label (str): A string representing the name of species
+    """
+
+    data: str = ""
+    label: str | None = None
+
+    def __post_init__(self) -> None:
+        """Set default label"""
         if self.label is None:
-            for line in data.splitlines():
+            for line in self.data.splitlines():
                 if "species" in line:
                     self.label = line.split()[1]
 
-    def __eq__(self, other: object) -> bool:
-        """True if two species are equal."""
-        if not isinstance(other, AimsSpeciesFile):
-            return NotImplemented
-        return self.data == other.data
-
-    def __lt__(self, other: object) -> bool:
-        """True if self is less than other."""
-        if not isinstance(other, AimsSpeciesFile):
-            return NotImplemented
-        return self.data < other.data
-
-    def __le__(self, other: object) -> bool:
-        """True if self is less than or equal to other."""
-        if not isinstance(other, AimsSpeciesFile):
-            return NotImplemented
-        return self.data <= other.data
-
-    def __gt__(self, other: object) -> bool:
-        """True if self is greater than other."""
-        if not isinstance(other, AimsSpeciesFile):
-            return NotImplemented
-        return self.data > other.data
-
-    def __ge__(self, other: object) -> bool:
-        """True if self is greater than or equal to other."""
-        if not isinstance(other, AimsSpeciesFile):
-            return NotImplemented
-        return self.data >= other.data
-
     @classmethod
-    def from_file(cls, filename: str, label: str | None = None) -> AimsSpeciesFile:
+    def from_file(cls, filename: str, label: str | None = None) -> Self:
         """Initialize from file.
 
         Args:
             filename (str): The filename of the species' defaults file
             label (str): A string representing the name of species
 
         Returns:
-            The AimsSpeciesFile instance
+            AimsSpeciesFile
         """
         with zopen(filename, mode="rt") as file:
-            return cls(file.read(), label)
+            return cls(data=file.read(), label=label)
 
     @classmethod
     def from_element_and_basis_name(
         cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None
-    ) -> AimsSpeciesFile:
+    ) -> Self:
         """Initialize from element and basis names.
 
         Args:
@@ -763,7 +736,7 @@ def from_element_and_basis_name(
                 then equal to element
 
         Returns:
-            an AimsSpeciesFile instance
+            AimsSpeciesFile
         """
         # check if element is in the Periodic Table (+ Emptium)
         if element != "Emptium":
@@ -795,25 +768,24 @@ def from_element_and_basis_name(
             f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}"
         )
 
-    def __str__(self):
+    def __str__(self) -> str:
         """String representation of the species' defaults file"""
         return re.sub(r"^ *species +\w+", f"  species        {self.label}", self.data, flags=re.MULTILINE)
 
     @property
     def element(self) -> str:
-        match = re.search(r"^ *species +(\w+)", self.data, flags=re.MULTILINE)
-        if match is None:
-            raise ValueError("Can't find element in species' defaults file")
-        return match.group(1)
+        if match := re.search(r"^ *species +(\w+)", self.data, flags=re.MULTILINE):
+            return match[1]
+        raise ValueError("Can't find element in species' defaults file")
 
     def as_dict(self) -> dict[str, Any]:
         """Dictionary representation of the species' defaults file."""
         return {"label": self.label, "data": self.data, "@module": type(self).__module__, "@class": type(self).__name__}
 
     @classmethod
-    def from_dict(cls, dct: dict[str, Any]) -> AimsSpeciesFile:
+    def from_dict(cls, dct: dict[str, Any]) -> Self:
         """Deserialization of the AimsSpeciesFile object"""
-        return AimsSpeciesFile(data=dct["data"], label=dct["label"])
+        return cls(**dct)
 
 
 class SpeciesDefaults(list, MSONable):