├── .coveragerc ├── .github ├── dependabot.yml ├── release.yml └── workflows │ ├── build.yml │ ├── docs.yml │ ├── lint.yml │ ├── release.yml │ ├── test.yml │ └── update-precommit.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGES.md ├── CITATION.cff ├── LICENSE ├── README.md ├── binder ├── postBuild ├── requirements.txt └── runtime.txt ├── docs ├── Makefile ├── make.bat ├── requirements.txt └── src │ ├── _static │ ├── api.svg │ ├── banner.svg │ ├── contribute.svg │ ├── css │ │ └── smol.css │ ├── custom.js │ ├── logo.png │ ├── logo.svg │ ├── require.js │ ├── smol_cofe.svg │ ├── smol_moca.svg │ ├── smol_workflow.svg │ ├── starting.svg │ └── user.svg │ ├── _templates │ └── navbar-version.html │ ├── api_reference │ ├── capp │ │ ├── generate.enumerate.rst │ │ ├── generate.groundstate.rst │ │ ├── generate.random.rst │ │ ├── generate.rst │ │ ├── generate.special.rst │ │ └── index.rst │ ├── cofe │ │ ├── clusterexpansion.rst │ │ ├── clusterspace.rst │ │ ├── extern.ewald.rst │ │ ├── index.rst │ │ ├── space.basis.rst │ │ ├── space.cluster.rst │ │ ├── space.domain.rst │ │ ├── space.orbit.rst │ │ ├── space.rst │ │ ├── wrangling.rst │ │ ├── wrangling.select.rst │ │ ├── wrangling.sw.rst │ │ └── wrangling.tools.rst │ ├── index.rst │ ├── io.rst │ └── moca │ │ ├── ensemble.rst │ │ ├── index.rst │ │ ├── kernel.bias.rst │ │ ├── kernel.kernels.rst │ │ ├── kernel.mcusher.rst │ │ ├── kernel.rst │ │ ├── processors.composite.rst │ │ ├── processors.ewald.rst │ │ ├── processors.expansion.rst │ │ ├── processors.rst │ │ ├── sampler.container.rst │ │ ├── sampler.rst │ │ ├── sampler.sampler.rst │ │ └── sublattice.rst │ ├── citing.rst │ ├── conf.py │ ├── developer_guide │ ├── design.rst │ ├── guide.rst │ └── index.rst │ ├── examples.rst │ ├── getting_started.rst │ ├── index.rst │ ├── notebooks │ ├── .ipynb_checkpoints │ │ ├── running-canonical-mc-checkpoint.ipynb │ │ └── running-charge-balanced-gcmc-checkpoint.ipynb │ ├── adding-structures-in-parallel.ipynb │ ├── advanced-mc-settings.ipynb │ ├── ce-fit-w-centering.ipynb │ ├── choosing-site-basis-sets.ipynb │ ├── cluster-visualization.ipynb │ ├── creating-a-ce-w-electrostatics.ipynb │ ├── creating-a-ce.ipynb │ ├── data │ │ ├── LMTO.mson │ │ ├── LiMn2O4_drx_tutorial.json │ │ ├── MnTi_O.json │ │ ├── basic_ce.mson │ │ ├── basic_ce_ewald.mson │ │ ├── lmo_drx_entries.json │ │ ├── lmo_drx_prim.json │ │ ├── lmof_entries.json │ │ ├── lmof_prim.json │ │ ├── lmto_entries.json │ │ ├── lmto_indicator.json │ │ ├── lmto_prim.json │ │ ├── lmto_sinusoid.mson │ │ ├── lno_entries.json │ │ └── lno_prim.json │ ├── finding-groundstates.ipynb │ ├── generating-sqs.ipynb │ ├── index.ipynb │ ├── lmo-drx-ce-mc.ipynb │ ├── openmp-parallelism.ipynb │ ├── running-canonical-mc.ipynb │ ├── running-charge-balanced-gcmc.ipynb │ ├── running-ewald-sim_anneal.ipynb │ ├── running-semigrand-mc.ipynb │ ├── setting-composition-constraints.ipynb │ ├── training-data-preparation.ipynb │ ├── wang-landau-ising.ipynb │ └── wip │ │ └── basis-orthogonalization.ipynb │ └── user_guide.rst ├── environment.yml ├── pyproject.toml ├── requirements-optional.txt ├── requirements.txt ├── setup.py ├── smol ├── __init__.py ├── capp │ ├── __init__.py │ └── generate │ │ ├── __init__.py │ │ ├── enumerate.py │ │ ├── groundstate │ │ ├── __init__.py │ │ └── upper_bound │ │ │ ├── __init__.py │ │ │ ├── constraints.py │ │ │ ├── indices.py │ │ │ ├── objectives.py │ │ │ ├── solver.py │ │ │ ├── terms.py │ │ │ └── variables.py │ │ ├── random.py │ │ └── special │ │ ├── __init__.py │ │ └── sqs.py ├── cofe │ ├── __init__.py │ ├── expansion.py │ ├── extern │ │ ├── __init__.py │ │ └── ewald.py │ ├── space │ │ ├── __init__.py │ │ ├── basis.py │ │ ├── cluster.py │ │ ├── clusterspace.py │ │ ├── constants.py │ │ ├── domain.py │ │ └── orbit.py │ └── wrangling │ │ ├── __init__.py │ │ ├── select.py │ │ ├── tools.py │ │ └── wrangler.py ├── constants.py ├── io.py ├── moca │ ├── __init__.py │ ├── analysis │ │ └── convergence.py │ ├── composition │ │ ├── __init__.py │ │ ├── constraints.py │ │ └── space.py │ ├── ensemble.py │ ├── kernel │ │ ├── __init__.py │ │ ├── base.py │ │ ├── bias.py │ │ ├── mcusher.py │ │ ├── metropolis.py │ │ ├── random.py │ │ └── wanglandau.py │ ├── metadata.py │ ├── occu_utils.py │ ├── processor │ │ ├── __init__.py │ │ ├── base.py │ │ ├── composite.py │ │ ├── distance.py │ │ ├── ewald.py │ │ └── expansion.py │ ├── sampler │ │ ├── __init__.py │ │ ├── container.py │ │ └── sampler.py │ ├── sublattice.py │ └── trace.py └── utils │ ├── __init__.py │ ├── _openmp_helpers.pyx │ ├── class_utils.py │ ├── cluster │ ├── __init__.py │ ├── container.pxd │ ├── container.pyx │ ├── correlations.pyx │ ├── evaluator.pxd │ ├── evaluator.pyx │ ├── ewald.pyx │ ├── numthreads.py │ └── struct.pxd │ ├── exceptions.py │ ├── math.py │ ├── progressbar.py │ └── setmany.py ├── tests ├── .test_durations ├── __init__.py ├── conftest.py ├── data │ ├── AuPd_prim.json │ ├── CrFeW_prim.json │ ├── LiCaBr_prim.json │ ├── LiMOF_prim.json │ ├── LiMnTiVOF_prim.json │ ├── LiTiMnPO_prim.json │ ├── __init__.py │ └── ortho-limno2-afm.json ├── pytest.ini ├── test_capp │ ├── test_enumerate.py │ ├── test_random.py │ ├── test_solver │ │ ├── __init__.py │ │ ├── conftest.py │ │ ├── test_constraints.py │ │ ├── test_objectives.py │ │ ├── test_solver.py │ │ ├── test_utils.py │ │ ├── test_variables.py │ │ └── utils.py │ └── test_sqs.py ├── test_cofe │ ├── test_basis.py │ ├── test_cluster.py │ ├── test_clusterspace.py │ ├── test_domain.py │ ├── test_ewald.py │ ├── test_expansion.py │ ├── test_orbit.py │ ├── test_select.py │ ├── test_tools.py │ └── test_wrangler.py ├── test_io.py ├── test_moca │ ├── test_bias.py │ ├── test_comp_space.py │ ├── test_constraint_utils.py │ ├── test_container.py │ ├── test_convergence.py │ ├── test_ensemble.py │ ├── test_kernel.py │ ├── test_mcushers.py │ ├── test_occu_utils.py │ ├── test_processor.py │ ├── test_sampler.py │ └── test_sublattice.py ├── test_utils │ ├── test_class_utils.py │ ├── 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