LICENSE
README.md
pyproject.toml
deprecated/cli_plotting.py
deprecated/devtools/scripts/pretty_pca.py
deprecated/examples/DFT-calculations/castep.py
deprecated/examples/DFT-calculations/quantum_espresso.py
deprecated/examples/DFT-calculations/vasp.py
deprecated/plotting/__init__.py
deprecated/plotting/maxveit_plottools.py
deprecated/plotting/normal_modes.py
deprecated/plotting/plot_2b.py
deprecated/plotting/plot_ef_correlation.py
deprecated/plotting/reactions_plotting.py
deprecated/user/reactions/cli_cli.py
deprecated/user/reactions/cli_reactions_iter_fit.py
deprecated/user/reactions/generate/collision.py
deprecated/user/reactions/generate/irc.py
deprecated/user/reactions/generate/neb.py
deprecated/user/reactions/generate/radicals.py
deprecated/user/reactions/generate/ts.py
deprecated/user/reactions/reactions_processing/__init__.py
deprecated/user/reactions/reactions_processing/trajectory_processing.py
deprecated/user/reactions/select/simple_filters.py
deprecated/user/reactions/select/weighted_cur.py
deprecated/user/reactions/tests/test_molecules_radicals.py
docs/source/conf.py
examples/iterative_gap_fit/batch_gap_fit.py
tests/test_ace_fitting.py
tests/test_atoms_and_dimers.py
tests/test_autoparallelize.py
tests/test_batch_gap_fit.py
tests/test_buildcell.py
tests/test_calc_descriptor.py
tests/test_cli_rss.py
tests/test_configset.py
tests/test_descriptor_heuristics.py
tests/test_doc_examples.py
tests/test_error.py
tests/test_flat_histo_to_nearby.py
tests/test_gap_fitting_multistage.py
tests/test_gap_fitting_simple.py
tests/test_kspacing.py
tests/test_list_with_nested_configset_info.py
tests/test_mace_fitting.py
tests/test_map.py
tests/test_md.py
tests/test_minimahopping.py
tests/test_molecules.py
tests/test_ndim_neigh_list.py
tests/test_neb.py
tests/test_normal_modes.py
tests/test_optimize.py
tests/test_outputspec.py
tests/test_phonopy.py
tests/test_point_defects.py
tests/test_remote_run.py
tests/test_rng_determinism.py
tests/test_select_greedy_fps.py
tests/test_select_simple.py
tests/test_utils.py
tests/test_version_str.py
wfl/__init__.py
wfl/__version__.py
wfl/configset.py
wfl/descriptor_heuristics.py
wfl/map.py
wfl.egg-info/PKG-INFO
wfl.egg-info/SOURCES.txt
wfl.egg-info/dependency_links.txt
wfl.egg-info/entry_points.txt
wfl.egg-info/requires.txt
wfl.egg-info/top_level.txt
wfl/autoparallelize/__init__.py
wfl/autoparallelize/autoparainfo.py
wfl/autoparallelize/base.py
wfl/autoparallelize/mpipool_support.py
wfl/autoparallelize/pool.py
wfl/autoparallelize/remote.py
wfl/autoparallelize/remoteinfo.py
wfl/autoparallelize/utils.py
wfl/calculators/__init__.py
wfl/calculators/aims.py
wfl/calculators/castep.py
wfl/calculators/committee.py
wfl/calculators/espresso.py
wfl/calculators/generic.py
wfl/calculators/kpts.py
wfl/calculators/mopac.py
wfl/calculators/utils.py
wfl/calculators/vasp.py
wfl/calculators/wfl_fileio_calculator.py
wfl/calculators/orca/__init__.py
wfl/calculators/orca/basinhopping.py
wfl/cli/__init__.py
wfl/cli/cli.py
wfl/cli/cli_options.py
wfl/cli/dft_convergence_test.py
wfl/cli/gap_rss_iter_fit.py
wfl/cli/commands/__init__.py
wfl/cli/commands/descriptor.py
wfl/cli/commands/error.py
wfl/cli/commands/eval.py
wfl/cli/commands/generate.py
wfl/cli/commands/select.py
wfl/descriptors/__init__.py
wfl/descriptors/quippy.py
wfl/fit/__init__.py
wfl/fit/ace.py
wfl/fit/error.py
wfl/fit/mace.py
wfl/fit/utils.py
wfl/fit/gap/__init__.py
wfl/fit/gap/glue_2b.py
wfl/fit/gap/multistage.py
wfl/fit/gap/relocate.py
wfl/fit/gap/simple.py
wfl/fit/modify_database/__init__.py
wfl/fit/modify_database/gap_rss_set_config_sigmas_from_convex_hull.py
wfl/fit/modify_database/scale_orig.py
wfl/fit/modify_database/simple_factor_nonperiodic.py
wfl/generate/__init__.py
wfl/generate/atoms_and_dimers.py
wfl/generate/buildcell.py
wfl/generate/minimahopping.py
wfl/generate/neb.py
wfl/generate/normal_modes.py
wfl/generate/optimize.py
wfl/generate/phonopy.py
wfl/generate/smiles.py
wfl/generate/supercells.py
wfl/generate/utils.py
wfl/generate/md/__init__.py
wfl/generate/md/abort.py
wfl/generate/md/abort_base.py
wfl/select/__init__.py
wfl/select/by_descriptor.py
wfl/select/convex_hull.py
wfl/select/flat_histogram.py
wfl/select/selection_space.py
wfl/select/simple.py
wfl/utils/__init__.py
wfl/utils/configs.py
wfl/utils/convex_hull.py
wfl/utils/file_utils.py
wfl/utils/find_voids.py
wfl/utils/gap_xml_tools.py
wfl/utils/julia.py
wfl/utils/logging.py
wfl/utils/misc.py
wfl/utils/ndim_neighbor_list.py
wfl/utils/parallel.py
wfl/utils/params.py
wfl/utils/pressure.py
wfl/utils/quip_cli_strings.py
wfl/utils/replace_eval_in_strs.py
wfl/utils/round_sig_figs.py
wfl/utils/save_calc_results.py
wfl/utils/version.py
wfl/utils/vol_composition_space.py