mypy fixes

pymolresponse/cphf.py

@@ -1,7 +1,7 @@
 """Driver for solving the coupled perturbed Hartree-Fock (CPHF) equations."""
 
 from abc import ABC, abstractmethod
-from typing import Optional, Sequence
+from typing import List, Optional, Sequence
 
 import numpy as np
 
@@ -16,7 +16,7 @@ def __init__(self, solver: Solver) -> None:
         assert isinstance(solver, Solver)
         self.solver = solver
 
-        self.results = []
+        self.results: List[np.ndarray] = []
 
     @abstractmethod
     def run(self, hamiltonian: Hamiltonian, spin: Spin, program: Program, program_obj) -> None:

pymolresponse/integrals.py

@@ -217,7 +217,7 @@ def _form_rhs_geometric(C: np.ndarray, occupations, natoms, MO, mints):
 
 if __name__ == "__main__":
     dalton_integrals = parse_aoproper("r_lih_hf_sto-3g/dalton_response_rpa_singlet/AOPROPER")
-    from pymolresponse.utils import dalton_label_to_operator
+    from pymolresponse.interfaces.dalton.utils import dalton_label_to_operator
 
     labels = dalton_integrals.keys()
     for label in labels:

pymolresponse/td.py

@@ -70,7 +70,7 @@ def form_results(self) -> None:
 
     def print_results(self) -> None:
         energies = self.solver.eigvals.real
-        for idx in len(energies):
+        for idx in range(len(energies)):
             print("=" * 78)
             print(f" State: {idx + 1}")
             print(f" Excitation energy [a.u.]: {energies[idx]}")

pymolresponse/utils.py

@@ -2,7 +2,6 @@
 
 from itertools import accumulate
 from pathlib import Path
-from sys import exit
 from typing import List, Tuple, Union
 
 import numpy as np
@@ -350,7 +349,7 @@ def flip_triangle_sign(A: np.ndarray, triangle: str = "lower") -> np.ndarray:
     elif triangle == "upper":
         indices = np.triu_indices(dim)
     else:
-        exit(1)
+        raise ValueError("argument to triangle must be 'upper' or 'lower'")
     B = A.copy()
     B[indices] *= -1.0
     return B

pyproject.toml

@@ -70,6 +70,7 @@ warn_unused_configs = true
 
 [[tool.mypy.overrides]]
 module = [
+    "periodictable",
     "psi4",
     "pyscf",
     "scipy",