LICENSE.md
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
clease/__init__.py
clease/_version.txt
clease/basis_function.py
clease/cluster_coverage.py
clease/concentration.py
clease/convexhull.py
clease/corr_func.py
clease/data_manager.py
clease/data_normalizer.py
clease/db_util.py
clease/evaluate.py
clease/gramSchmidthMonomials.py
clease/interactive_plot.py
clease/jsonio.py
clease/logging_utils.py
clease/mc_trajectory_extractor.py
clease/mp_logger.py
clease/new_struct.py
clease/plot_post_process.py
clease/regression_old.py
clease/sparsifier.py
clease/structure_generator.py
clease/structure_mapper.py
clease/svd.py
clease/tools.py
clease/version.py
clease.egg-info/PKG-INFO
clease.egg-info/SOURCES.txt
clease.egg-info/dependency_links.txt
clease.egg-info/entry_points.txt
clease.egg-info/requires.txt
clease.egg-info/top_level.txt
clease/calculator/__init__.py
clease/calculator/clease.py
clease/calculator/clease_vol_dep.py
clease/calculator/util.py
clease/cli/__init__.py
clease/cli/db.py
clease/cli/main.py
clease/cluster/__init__.py
clease/cluster/cluster.py
clease/cluster/cluster_fingerprint.py
clease/cluster/cluster_generator.py
clease/cluster/cluster_info_mapper.py
clease/cluster/cluster_list.py
clease/cluster/cluster_manager.py
clease/cluster/utils.py
clease/datastructures/__init__.py
clease/datastructures/figure.py
clease/datastructures/four_vector.py
clease/datastructures/system_changes.py
clease/montecarlo/__init__.py
clease/montecarlo/averager.py
clease/montecarlo/barrier_models.py
clease/montecarlo/base.py
clease/montecarlo/bias_potential.py
clease/montecarlo/binned_bias_potential.py
clease/montecarlo/exponential_filter.py
clease/montecarlo/gaussian_kernel_bias_potential.py
clease/montecarlo/kinetic_monte_carlo.py
clease/montecarlo/kmc_events.py
clease/montecarlo/mc_evaluator.py
clease/montecarlo/metadynamics_sampler.py
clease/montecarlo/montecarlo.py
clease/montecarlo/random_bias_with_memory.py
clease/montecarlo/sgc_montecarlo.py
clease/montecarlo/swap_move_index_tracker.py
clease/montecarlo/trial_move_generator.py
clease/montecarlo/constraints/__init__.py
clease/montecarlo/constraints/collective_variable_constraint.py
clease/montecarlo/constraints/constrain_element_insert_by_basis.py
clease/montecarlo/constraints/constrain_swap_by_basis.py
clease/montecarlo/constraints/fixed_element.py
clease/montecarlo/constraints/fixed_indices.py
clease/montecarlo/constraints/mc_constraint.py
clease/montecarlo/constraints/pair_constraint.py
clease/montecarlo/observers/__init__.py
clease/montecarlo/observers/acceptance_rate.py
clease/montecarlo/observers/buffered_array.py
clease/montecarlo/observers/concentration_observer.py
clease/montecarlo/observers/corr_func_observer.py
clease/montecarlo/observers/diffraction_observer.py
clease/montecarlo/observers/energy_evolution_obs.py
clease/montecarlo/observers/energy_plot_updater.py
clease/montecarlo/observers/entropy_prod_rate.py
clease/montecarlo/observers/lowest_energy_observer.py
clease/montecarlo/observers/mc_observer.py
clease/montecarlo/observers/multi_state_sgc_observer.py
clease/montecarlo/observers/sgc_observer.py
clease/montecarlo/observers/site_order_parameter.py
clease/montecarlo/observers/snapshot_observer.py
clease/regression/__init__.py
clease/regression/bayesian_compressive_sensing.py
clease/regression/constrained_ridge.py
clease/regression/ga_fit.py
clease/regression/generalized_ridge_regression.py
clease/regression/physical_ridge.py
clease/regression/regression.py
clease/regression/sequential_cluster_ridge.py
clease/settings/__init__.py
clease/settings/atoms_manager.py
clease/settings/concentration.py
clease/settings/settings.py
clease/settings/settings_bulk.py
clease/settings/settings_slab.py
clease/settings/template_atoms.py
clease/settings/template_filters.py
clease/settings/utils.py
clease/structgen/__init__.py
clease/structgen/new_struct.py
clease/structgen/structure_generator.py
cxx/cython/atoms.pxd
cxx/cython/ce_updater.pxd
cxx/cython/clease_cxx.cpp
cxx/cython/clease_cxx.pyx
cxx/cython/cluster.pxd
cxx/cython/four_vector.pxd
cxx/cython/py_atoms.pyx
cxx/cython/py_cluster.pyx
cxx/cython/pyce_updater.pyx
cxx/include/additional_tools.hpp
cxx/include/additional_tools.tpp
cxx/include/atoms.hpp
cxx/include/basis_function.hpp
cxx/include/ce_updater.hpp
cxx/include/cf_history_tracker.hpp
cxx/include/cluster.hpp
cxx/include/cluster_list.hpp
cxx/include/config.hpp
cxx/include/duplication_count_tracker.hpp
cxx/include/four_vector.hpp
cxx/include/matrix.hpp
cxx/include/matrix.tpp
cxx/include/named_array.hpp
cxx/include/row_sparse_struct_matrix.hpp
cxx/include/symbols_with_numbers.hpp
cxx/src/additional_tools.cpp
cxx/src/atoms.cpp
cxx/src/basis_function.cpp
cxx/src/ce_updater.cpp
cxx/src/cf_history_tracker.cpp
cxx/src/cluster.cpp
cxx/src/cluster_list.cpp
cxx/src/named_array.cpp
cxx/src/row_sparse_struct_matrix.cpp
cxx/src/symbols_with_numbers.cpp
doc/build/html/_images/image1.png
doc/build/html/_images/image2.png
doc/build/html/_images/image3.png
doc/build/html/_static/file.png
doc/build/html/_static/minus.png
doc/build/html/_static/plus.png
doc/source/acknowledgements.rst
doc/source/api_doc.rst
doc/source/aucu_concentration.rst
doc/source/aucu_evaluate.rst
doc/source/aucu_initial_pool.rst
doc/source/aucu_probe_gs.rst
doc/source/aucu_run_calculations.rst
doc/source/aucu_setting.rst
doc/source/benchmarking.rst
doc/source/ce_aucu.rst
doc/source/clease_cli.rst
doc/source/import_structures.rst
doc/source/index.rst
doc/source/linsys_examples.rst
doc/source/metadynamics_sampling.rst
doc/source/montecarlo_sampling.rst
doc/source/publications.rst
doc/source/releasenotes.rst
doc/source/api/data_getters.rst
doc/source/api/evaluate.rst
doc/source/api/fitting.rst
doc/source/api/mc_constraints.rst
doc/source/api/mc_evaluator.rst
doc/source/api/mc_observers.rst
doc/source/api/montecarlo.rst
doc/source/api/newstruct.rst
doc/source/api/settings.rst
doc/source/api/trial_move_generators.rst
doc/source/resources/image1.png
doc/source/resources/image2.png
doc/source/resources/image3.png