Fix NotImplementedError messages in InputSet subclasses

also remove unused test file (also in wrong directory)
looks like it was accidentally committed in 8abc50e

pymatgen/core/trajectory.py

@@ -423,19 +423,19 @@ def write_Xdatcar(
         syms = [site.specie.symbol for site in self[0]]
         n_atoms = [len(tuple(a[1])) for a in itertools.groupby(syms)]
 
-        for si, coords in enumerate(self.coords):
+        for idx, coords in enumerate(self.coords):
             # Only print out the info block if
-            if si == 0 or not self.constant_lattice:
+            if idx == 0 or not self.constant_lattice:
                 lines.extend([system, "1.0"])
 
-                _lattice = self.lattice if self.constant_lattice else self.lattice[si]  # type: ignore
+                _lattice = self.lattice if self.constant_lattice else self.lattice[idx]  # type: ignore
 
                 for latt_vec in _lattice:
                     lines.append(f'{" ".join(map(str, latt_vec))}')
 
                 lines.extend((" ".join(site_symbols), " ".join(map(str, n_atoms))))
 
-            lines.append(f"Direct configuration=     {si + 1}")
+            lines.append(f"Direct configuration=     {idx + 1}")
 
             for coord, specie in zip(coords, self.species):
                 line = f'{" ".join(format_str.format(c) for c in coord)} {specie}'

pymatgen/io/core.py

@@ -144,7 +144,7 @@ def __getattr__(self, key):
         raise AttributeError(f"'{type(self).__name__}' object has no attribute {key!r}")
 
     def __copy__(self) -> InputSet:
-        cls = self.__class__
+        cls = type(self)
         new_instance = cls.__new__(cls)
 
         for key, val in self.__dict__.items():
@@ -153,7 +153,7 @@ def __copy__(self) -> InputSet:
         return new_instance
 
     def __deepcopy__(self, memo: dict[int, InputSet]) -> InputSet:
-        cls = self.__class__
+        cls = type(self)
         new_instance = cls.__new__(cls)
         memo[id(self)] = new_instance
 
@@ -233,7 +233,7 @@ def from_directory(cls, directory: str | Path):
         Args:
             directory: Directory to read input files from
         """
-        raise NotImplementedError(f"from_directory has not been implemented in {cls}")
+        raise NotImplementedError(f"from_directory has not been implemented in {cls.__name__}")
 
     def validate(self) -> bool:
         """
@@ -242,7 +242,7 @@ def validate(self) -> bool:
 
         Will raise a NotImplementedError unless overloaded by the inheriting class.
         """
-        raise NotImplementedError(f".validate() has not been implemented in {self.__class__}")
+        raise NotImplementedError(f".validate() has not been implemented in {type(self).__name__}")
 
 
 class InputGenerator(MSONable):

pymatgen/io/lammps/sets.py

@@ -96,4 +96,4 @@ def validate(self) -> bool:
         input set. Can be as simple or as complex as desired.
         Will raise a NotImplementedError unless overloaded by the inheriting class.
         """
-        raise NotImplementedError(f".validate() has not been implemented in {self.__class__}")
+        raise NotImplementedError(f".validate() has not been implemented in {type(self).__name__}")

pymatgen/io/packmol.py

@@ -95,7 +95,7 @@ def from_directory(cls, directory: str | Path):
         Args:
             directory (str | Path): Directory to read input files from.
         """
-        raise NotImplementedError(f"from_directory has not been implemented in {cls}")
+        raise NotImplementedError(f"from_directory has not been implemented in {cls.__name__}")
 
 
 class PackmolBoxGen(InputGenerator):

pymatgen/io/res.py

@@ -397,7 +397,7 @@ def __init__(self, res: Res, parse_rems: Literal["gentle", "strict"] = "gentle")
         """The :func:`from_str` and :func:`from_file` methods should be used instead of constructing this directly."""
         super().__init__(res)
         if self._res.TITL is None:
-            raise ResError(f"{self.__class__} can only be constructed from a res file with a valid TITL entry.")
+            raise ResError(f"{type(self).__name__} can only be constructed from a res file with a valid TITL entry.")
         if parse_rems not in ["gentle", "strict"]:
             raise ValueError(f"{parse_rems} not valid, must be either 'gentle' or 'strict'.")
         self._TITL = self._res.TITL  # alias for the object so it is guarded by the None check