chore: bump pyright to 1.1.363

.github/workflows/pyright.yml

@@ -25,4 +25,4 @@ jobs:
     - run: uv pip install --system -e .
     - uses: jakebailey/pyright-action@v2
       with:
-        version: 1.1.308
+        version: 1.1.363

reacnetgenerator/_detect.py

@@ -173,11 +173,11 @@ def _compressvalue(self, x):
         return listtobytes(np.array(x))
 
     @abstractmethod
-    def _readNfunc(self, f):
+    def _readNfunc(self, f) -> int:
         pass
 
     @abstractmethod
-    def _readstepfunc(self, item):
+    def _readstepfunc(self, item) -> Tuple[List[bytes], Tuple[int, int]]:
         pass
 
     def _connectmolecule(self, bond, level):
@@ -207,7 +207,7 @@ def _writemoleculetempfile(self, d):
 @_Detect.register_subclass("bond")
 @_Detect.register_subclass("lammpsbondfile")
 class _DetectLAMMPSbond(_Detect):
-    def _readNfunc(self, f):
+    def _readNfunc(self, f) -> int:
         iscompleted = False
         N = None
         atomtype = None
@@ -236,10 +236,10 @@ def _readNfunc(self, f):
         self.atomtype = atomtype
         return steplinenum
 
-    def _readstepfunc(self, item):
+    def _readstepfunc(self, item) -> Tuple[List[bytes], Tuple[int, int]]:
         step, lines = item
-        bond: list[Optional[Tuple[int]]] = [None] * self.N
-        level: list[Optional[Tuple[int]]] = [None] * self.N
+        bond: list[Optional[Tuple[int, ...]]] = [None] * self.N
+        level: list[Optional[Tuple[int, ...]]] = [None] * self.N
         timestep = None
         for line in lines:
             if line:
@@ -390,7 +390,7 @@ def _readNfunc(self, f):
         self.atomtype = atomtype
         return steplinenum
 
-    def _readstepfunc(self, item):
+    def _readstepfunc(self, item) -> Tuple[List[bytes], Tuple[int, int]]:
         step, lines = item
         step_atoms = []
         ss = []
@@ -439,7 +439,7 @@ def _readstepfunc(self, item):
         zhi = ss[2][1]
         boxsize = np.array(
             [
-                [xhi - xlo, 0.0, 0.0],  # type: ignore
+                [xhi - xlo, 0.0, 0.0],
                 [xy, yhi - ylo, 0.0],
                 [xz, yz, zhi - zlo],
             ]
@@ -477,7 +477,7 @@ def _readNfunc(self, f):
         steplinenum = N + 2
         return steplinenum
 
-    def _readstepfunc(self, item):
+    def _readstepfunc(self, item) -> Tuple[List[bytes], Tuple[int, int]]:
         step, lines = item
         timestep = step, step
         step_atoms = []

reacnetgenerator/_matrix.py

@@ -124,8 +124,11 @@ def _printtable(self, allroute, timeaxis=None):
                 if all(reactionnumber >= 0):
                     table[tuple(reactionnumber)] = n_reaction
 
+        species_idx = pd.Index(species)
         df = pd.DataFrame(
-            table[: len(species), : len(species)], index=species, columns=species
+            table[: len(species), : len(species)],
+            index=species_idx,
+            columns=species_idx,
         )
         df.to_csv(
             self.tablefilename

reacnetgenerator/_path.py

@@ -258,13 +258,13 @@ def convertSMILES(self, atoms, bonds):
         ValueError
             (RDKit error) Maximum BFS search size exceeded.
         """
-        m = Chem.RWMol(Chem.MolFromSmiles(""))  # type: ignore
+        m = Chem.RWMol(Chem.MolFromSmiles(""))
         d = {}
         for name, number in zip(self.atomnames[atoms], atoms):
-            d[number] = m.AddAtom(Chem.Atom(name))  # type: ignore
+            d[number] = m.AddAtom(Chem.Atom(name))
         for atom1, atom2, level in bonds:
-            m.AddBond(d[atom1], d[atom2], Chem.BondType(level))  # type: ignore
-        name = Chem.MolToSmiles(m)  # type: ignore
+            m.AddBond(d[atom1], d[atom2], Chem.BondType(level))
+        name = Chem.MolToSmiles(m)
         return self._re(name)
 
     def _getatomsandbonds(self, line):