LICENSE
README.md
pyproject.toml
shnitsel/__init__.py
shnitsel/_accessors.py
shnitsel/_contracts.py
shnitsel/_generated_accessors.py
shnitsel/_state.py
shnitsel/bridges.py
shnitsel/rd.py
shnitsel/xarray.py
shnitsel/analyze/__init__.py
shnitsel/analyze/generic.py
shnitsel/analyze/hops.py
shnitsel/analyze/lda.py
shnitsel/analyze/pca.py
shnitsel/analyze/pls.py
shnitsel/analyze/populations.py
shnitsel/analyze/spectra.py
shnitsel/analyze/stats.py
shnitsel/clean/__init__.py
shnitsel/clean/common.py
shnitsel/clean/dispatch_plots.py
shnitsel/clean/filter_energy.py
shnitsel/clean/filter_geo.py
shnitsel/clean/filtration_class.py
shnitsel/cli/convert_to_shnitsel.py
shnitsel/cli/generate_datasheet.py
shnitsel/cli/merge_shnitsel_files.py
shnitsel/core/__init__.py
shnitsel/core/_api_info.py
shnitsel/core/feature_detection.py
shnitsel/core/typedefs.py
shnitsel/data/__init__.py
shnitsel/data/atom_helpers.py
shnitsel/data/charge_helpers.py
shnitsel/data/helpers.py
shnitsel/data/multi_indices.py
shnitsel/data/proxy_class.py
shnitsel/data/shnitsel_db_helpers.py
shnitsel/data/state_helpers.py
shnitsel/data/traj_combiner_methods.py
shnitsel/data/trajectory_grouping_params.py
shnitsel/data/trajectory_variable_description.py
shnitsel/data/xr_io_compatibility.py
shnitsel/data/xr_io_registry.py
shnitsel/data/dataset_containers/__init__.py
shnitsel/data/dataset_containers/data_series.py
shnitsel/data/dataset_containers/dataset_vis.py
shnitsel/data/dataset_containers/frames.py
shnitsel/data/dataset_containers/inter_state.py
shnitsel/data/dataset_containers/multi_layered.py
shnitsel/data/dataset_containers/multi_series.py
shnitsel/data/dataset_containers/multi_stacked.py
shnitsel/data/dataset_containers/per_state.py
shnitsel/data/dataset_containers/shared.py
shnitsel/data/dataset_containers/trajectory.py
shnitsel/data/dataset_containers/trajectory_collection.py
shnitsel/data/dataset_containers/xr_conversion.py
shnitsel/data/shnitsel_db/__init__.py
shnitsel/data/shnitsel_db/db_function_decorator.py
shnitsel/data/tree/__init__.py
shnitsel/data/tree/child_support_functions.py
shnitsel/data/tree/compound.py
shnitsel/data/tree/data_group.py
shnitsel/data/tree/data_leaf.py
shnitsel/data/tree/datatree_level.py
shnitsel/data/tree/node.py
shnitsel/data/tree/selection.py
shnitsel/data/tree/support_functions.py
shnitsel/data/tree/tree.py
shnitsel/data/tree/tree_completion.py
shnitsel/data/tree/tree_vis.py
shnitsel/data/tree/xr_conversion.py
shnitsel/filtering/__init__.py
shnitsel/filtering/helpers.py
shnitsel/filtering/state_selection.py
shnitsel/filtering/structure_selection.py
shnitsel/geo/__init__.py
shnitsel/geo/alignment.py
shnitsel/geo/analogs.py
shnitsel/geo/geocalc.py
shnitsel/geo/geocalc_/algebra.py
shnitsel/geo/geocalc_/angles.py
shnitsel/geo/geocalc_/bla_chromophor.py
shnitsel/geo/geocalc_/dihedrals.py
shnitsel/geo/geocalc_/distances.py
shnitsel/geo/geocalc_/helpers.py
shnitsel/geo/geocalc_/positions.py
shnitsel/geo/geocalc_/pyramids.py
shnitsel/io/__init__.py
shnitsel/io/format_reader_base.py
shnitsel/io/format_registry.py
shnitsel/io/read.py
shnitsel/io/ase/__init__.py
shnitsel/io/ase/format_reader.py
shnitsel/io/ase/parse.py
shnitsel/io/ase/write.py
shnitsel/io/molcas/molcas_opt.py
shnitsel/io/newtonx/__init__.py
shnitsel/io/newtonx/format_reader.py
shnitsel/io/newtonx/parse.py
shnitsel/io/pyrai2md/__init__.py
shnitsel/io/pyrai2md/format_reader.py
shnitsel/io/pyrai2md/parse.py
shnitsel/io/sharc/__init__.py
shnitsel/io/sharc/format_reader.py
shnitsel/io/sharc/parse_initial_conditions.py
shnitsel/io/sharc/parse_trajectory.py
shnitsel/io/sharc/qm_helpers.py
shnitsel/io/shared/helpers.py
shnitsel/io/shared/messages.py
shnitsel/io/shared/trajectory_finalization.py
shnitsel/io/shared/trajectory_setup.py
shnitsel/io/shared/variable_flagging.py
shnitsel/io/shnitsel/__init__.py
shnitsel/io/shnitsel/format_reader.py
shnitsel/io/shnitsel/parse.py
shnitsel/io/shnitsel/write.py
shnitsel/io/xyz/__init__.py
shnitsel/io/xyz/parse.py
shnitsel/test_support/trajectory_verification.py
shnitsel/units/__init__.py
shnitsel/units/conversion.py
shnitsel/units/defaults.py
shnitsel/units/definitions.py
shnitsel/vis/__init__.py
shnitsel/vis/colormaps.py
shnitsel/vis/datasheet/__init__.py
shnitsel/vis/datasheet/datasheet.py
shnitsel/vis/datasheet/datasheet_page.py
shnitsel/vis/datasheet/figures/__init__.py
shnitsel/vis/datasheet/figures/common.py
shnitsel/vis/datasheet/figures/dip_trans_hist.py
shnitsel/vis/datasheet/figures/energy_bands.py
shnitsel/vis/datasheet/figures/hist.py
shnitsel/vis/datasheet/figures/nacs_hist.py
shnitsel/vis/datasheet/figures/per_state_hist.py
shnitsel/vis/datasheet/figures/soc_trans_hist.py
shnitsel/vis/datasheet/figures/socs_hist.py
shnitsel/vis/datasheet/figures/structure.py
shnitsel/vis/datasheet/figures/time.py
shnitsel/vis/plot/__init__.py
shnitsel/vis/plot/common.py
shnitsel/vis/plot/filtration.py
shnitsel/vis/plot/kde.py
shnitsel/vis/plot/p3mhelpers.py
shnitsel/vis/plot/pca_biplot.py
shnitsel/vis/plot/polychrom.py
shnitsel/vis/plot/select.py
shnitsel/vis/plot/spectra3d.py
shnitsel/vis/plot/time.py
shnitsel/vis/static/__init__.py
shnitsel/vis/static/css/__init__.py
shnitsel/vis/static/html/__init__.py
shnitsel/vis/support/__init__.py
shnitsel/vis/support/ipython_visualization.py
shnitsel/vis/support/multi_plot.py
shnitsel/vis/support/visualizeable.py
shnitsel/vis/vmd/__init__.py
shnitsel_tools.egg-info/PKG-INFO
shnitsel_tools.egg-info/SOURCES.txt
shnitsel_tools.egg-info/dependency_links.txt
shnitsel_tools.egg-info/entry_points.txt
shnitsel_tools.egg-info/requires.txt
shnitsel_tools.egg-info/top_level.txt
tests/test_accessors.py
tests/test_datasheet.py
tests/test_geom.py
tests/test_plots.py
tests/test_postprocess.py
tests/test_stacked_unstacked.py
tests/test_tree_to_frames.py