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This pull request significantly expands the test coverage for the
PYCIinterface intests/test_interface_pyci.py. It introduces new helper classes for testing, adds multiple parameterized tests for core interface behaviors, and includes regression and integration tests to ensure correctness and robustness.New test infrastructure:
FakeWavefunctionandFakeHamiltonianclasses to provide controlled, minimal implementations for unit testing without relying on real quantum chemistry data.PyCITestSetupclass to streamline setup of test cases, including wavefunction, Hamiltonian, and equation objects.Core interface tests:
nproj, mask shapes, and trimming of spin-unrestricted spaces to spin-restricted spaces in thePYCIinterface.Integration and regression tests:
These changes collectively improve the reliability and maintainability of the
PYCIinterface by providing comprehensive test coverage and robust validation of its key behaviors.