Installation

Base install

The base solver (GenAlgSolver, FloatGenAlgSolver) only needs numpy and matplotlib:

python setup.py install --record files.txt
# uninstall cleanly: rm $(cat files.txt)

Representation-specific dependencies

Each child solver’s extra dependencies are only needed if you use that solver:

Solver	Extra dependencies
SmilesGenAlgSolver	rdkit (or swap in openbabel/other chemoinformatics bindings)
SelfiesGenAlgSolver	selfies, rdkit
XYZGenAlgSolver	AaronTools

Optional, feature-scoped extras:

• pyscf: only needed by the quantum_wrappers_{selfies,xyz}.py electronic-structure fitness functions (exemplary, not core functionality); these imports are lazy, so plain SMILES/SELFIES runs (e.g. logP) don’t require it.

• matter-chimera: recommended for multi-objective scalarization; any object with a .scalarize() method works instead.

• tqdm: progress bar over fitness evaluations via progress_bars=True; the import is lazy, so nothing is lost without it.

• pyyaml: needed by navicatGA.config for YAML-driven solver construction.

Full pinned environment

environment.yml at the repo root pins a complete conda environment including aarontools, pyscf, and matter-chimera for running the full test suite.

Building these docs locally

pip install -r docs/requirements.txt
sphinx-build -b html docs/ docs/_build/html

Then open docs/_build/html/index.html.