Catch up: develop to main

.github/workflows/continuous_integration.yml

@@ -74,7 +74,6 @@ jobs:
     - name: Install pyscf
       run: |
         python -m pip install pyscf
-        python -m pip install git+https://github.com/pyscf/semiempirical
       if: always()
 
     - name: Install rdkit, openbabel-wheel

setup.py

@@ -20,6 +20,6 @@
     test_suite="tangelo",
     install_requires=['h5py', 'bitarray', 'openfermion'],
     extras_require={
-        'pyscf': ['pyscf'] #'pyscf-semiempirical @ git+https://github.com/pyscf/[email protected]'], # pyscf-semiempirical PyPI sdist is missing C extension files
+        'pyscf': ['pyscf']
     }
 )

tangelo/algorithms/__init__.py

@@ -13,5 +13,5 @@
 # limitations under the License.
 
 from .variational import BuiltInAnsatze, VQESolver, ADAPTSolver, SA_VQESolver, SA_OO_Solver
-from .classical import FCISolver, CCSDSolver, MINDO3Solver, MP2Solver
+from .classical import FCISolver, CCSDSolver, MP2Solver
 from .projective import QITESolver

tangelo/algorithms/classical/__init__.py

@@ -14,5 +14,4 @@
 
 from .fci_solver import FCISolver
 from .ccsd_solver import CCSDSolver
-from .semi_empirical_solver import MINDO3Solver
 from .mp2_solver import MP2Solver

tangelo/problem_decomposition/oniom/_helpers/helper_classes.py

@@ -23,7 +23,7 @@
 import numpy as np
 from scipy.spatial.transform import Rotation as R
 
-from tangelo.algorithms import CCSDSolver, FCISolver, VQESolver, MINDO3Solver, ADAPTSolver, QITESolver
+from tangelo.algorithms import CCSDSolver, FCISolver, VQESolver, ADAPTSolver, QITESolver
 from tangelo.problem_decomposition.oniom._helpers.capping_groups import elements, chemical_groups
 from tangelo.toolboxes.molecular_computation.molecule import SecondQuantizedMolecule, get_default_integral_solver
 
@@ -145,7 +145,7 @@ def __init__(self, solver_low: str = None, options_low: dict = None, solver_high
         self.solver_high = solver_high.upper() if solver_high is not None else solver_high
         self.options_high = options_high if options_high is not None else default_solver_options
 
-        self.supported_classical_solvers = {"HF": None, "CCSD": CCSDSolver, "FCI": FCISolver, "MINDO3": MINDO3Solver}
+        self.supported_classical_solvers = {"HF": None, "CCSD": CCSDSolver, "FCI": FCISolver}
         self.supported_quantum_solvers = {"VQE": VQESolver, "ADAPT": ADAPTSolver, "QITE": QITESolver}
 
         # Check if the solvers are implemented in ONIOM.
@@ -242,8 +242,7 @@ def get_energy(molecule, solver):
         # In case of RHF solver (inside SecondQuantizedMolecule object).
         if isinstance(solver, str):
             energy = molecule.mf_energy
-        # The remaining case is for VQESolver, CCSDSolver, FCISolver and
-        # MINDO3Solver.
+        # The remaining case is for VQESolver, CCSDSolver, FCISolver.
         else:
             energy = solver.simulate()