Towards a non-driver future #796
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This is a first step towards decoupling the BaseProblem and BaseDriver interfaces. Instead of injecting drivers and transformers into a problem, these become the output of our driver classes. In turn, transformers now take entire problem instances as input and return them as output. This is an intermediate step towards the final form of the problem classes and this commit is not working fully.
This moves the "main operators" into the new hamiltonians module and creates a base interface for these classes to follow.
- extracts a simple MoleculeInfo dataclass out of the original Molecule - moves UnitsType to DistanceType in the new units module (generalizing the concept of enumerating units)
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qiskit_nature/second_q/transformers/active_space_transformer.py
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Co-authored-by: Steve Wood <[email protected]>
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* WIP: problem refactoring This is a first step towards decoupling the BaseProblem and BaseDriver interfaces. Instead of injecting drivers and transformers into a problem, these become the output of our driver classes. In turn, transformers now take entire problem instances as input and return them as output. This is an intermediate step towards the final form of the problem classes and this commit is not working fully. * refactor: make BaseProblem class instantiable * refactor: integrate PropertiesContainer * refactor: populate second_q.hamiltonians This moves the "main operators" into the new hamiltonians module and creates a base interface for these classes to follow. * refactor: extract lattice constructor methods to Lattice * refactor: remove unneeded Property subclasses * fix: some linting * fix: html generation * fix: add missing hamiltonian.interpret call * WIP: migrate driver to QCSchema * refactor: molecule dataclass - extracts a simple MoleculeInfo dataclass out of the original Molecule - moves UnitsType to DistanceType in the new units module (generalizing the concept of enumerating units) * fix: spelling * fix: PySCFDriver * fix HDF5Driver-based tests * fix: GaussianDriver * fix linters * refactor transformer tests * fix: handle optionals in unittests * fix: GaussianDriver.from_matrix_file * fix: README example * fix: tutorials * fix: slow PySCF-dependent test * fix: revert minor change to PySCFDriver * test: fix InitialPoint unittests * docs: replace open TODOs in docstrings * add reno * refactor: use direct type hints for Hamiltonians * fix: default to ANGSTROM unit in MoleculeInfo * fix: do not copy LatticeModel.lattice * fix: generalize MoleculeInfo.coords type * fix: remove unused loggers * refactor: enforce keyword arguments in drivers * refactor: extract _QCSchemaData * refactor: some QCSchema methods * fix: update some docstrings Co-authored-by: Steve Wood <[email protected]> * refactor: update argument name in transformers * refactor: extract np.asarray into reshape utility Co-authored-by: Steve Wood <[email protected]>
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Summary
This is the major PR which untangles the intertwined interfaces of
BaseProblem,BaseDriverandBaseTransformer.There is no clean way to do this unfortunately, so this PR is rather massive...
Details and comments
I used this opportunity to also do some reshuffling to place the classes into their intended location. Most notably the population of the
qiskit_nature.second_q.hamiltoniansmodule.While this does add a bit of complexity to the PR, this is not a significant addition of the overall complexity and it allowed me to not have to introduce some dummy classes to ensure the API of the new
BaseProblemlooks correct.I do not recommend a commit-wise review of this PR due to its convoluted nature. The commits are not atomic and do not represent fully working states at each step of the way. Churning through everything as a bulk PR is advisable, albeit cumbersome.
The following is a non-exhaustive list of todos, before this PR can be merged:
From a technical perspective, this PR should already be ready to review, though.