Frequently-used functions

parse.sharc_icond.dirs_of_iconds([path, ...])

parse.read_trajs(path, kind[, pattern, ...])

Read all trajectories from a folder of trajectory folders

open_frames(path)

Opens a NetCDF4 file saved by shnitsel-tools, specially interpreting certain attributes.

core.filtre.get_bond_lengths(atXYZ[, ...])
core.xrhelpers.msel(obj, **kwargs)
core.xrhelpers.sel_trajs(frames, trajids_or_mask)	Select trajectories using a list of trajectories IDs or a boolean mask
core.xrhelpers.save_frames(frames, path[, ...])	Save a Dataset, presumably (but not necessarily) consisting of frames of trajectories, to a file at path.
core.postprocess.dihedral(atXYZ, i, j, k, l, *)	Calculate all dihedral angles between the atoms specified.
core.postprocess.get_inter_state(frames)
core.plot.spectra3d.spectra_all_times(...)

plot.biplot_kde(frames[, at1, at2, at3, ...])	Generates a biplot that visualizes PCA projections and kernel density estimates (KDE) of a property (distance, angle, dihedral angle) describing the geometry of specified atoms.
plot.ski_plots(spectra)	Plot spectra for different times on top of each other, along with a dashed line that tracks the maximum.
plot.Datasheet([frames, path, copy_data, ...])
plot.Datasheet.plot_timeplots([fig])
plot.Datasheet.charge
plot.Datasheet.plot([...])

core.xrhelpers.save_frames(frames, path[, ...])	Save a Dataset, presumably (but not necessarily) consisting of frames of trajectories, to a file at path.
open_frames(path)	Opens a NetCDF4 file saved by shnitsel-tools, specially interpreting certain attributes.
read_ase(db_path, kind)	Reads an ASE DB containing data in the SPaiNN or SchNet format
core.ase.write_ase(frames, db_path, kind[, ...])
core.postprocess.relativize(da, **sel)
filtre
core.filtre.energy_filtranda(frames)
core.filtre.get_cutoffs(masks_ds)
core.filtre.truncate(frames, cutoffs)
core.xrhelpers.sel_trajs(frames, trajids_or_mask)	Select trajectories using a list of trajectories IDs or a boolean mask
core.postprocess.distance(atXYZ, i, j)
core.filtre.get_bond_lengths(atXYZ[, ...])
core.postprocess.assign_fosc(ds)
core.postprocess.get_inter_state(frames)
plot.Datasheet.plot_separated_spectra_and_hists([fig])
plot.ski_plots(spectra)	Plot spectra for different times on top of each other, along with a dashed line that tracks the maximum.
core.postprocess.calc_pops(frames)	Fast way to calculate populations Requires states ids to be small integers
core.xrhelpers.msel(obj, **kwargs)
core.filtre.last_time_where(mask)
core.postprocess.subtract_combinations(da, dim)	Calculate all possible pairwise differences over a given dimension
core.postprocess.to_mol(atXYZ_frame[, ...])
core.postprocess.subtract_combinations(da, dim)	Calculate all possible pairwise differences over a given dimension
core.postprocess.norm(da[, dim, keep_attrs])	Calculate the 2-norm of a DataArray, reducing the dimension with dame dim
core.postprocess.pca(da, dim[, ...])	xarray-oriented wrapper around scikit-learn's PCA
core.postprocess.pairwise_dists_pca(atXYZ, ...)	PCA-reduced pairwise interatomic distances
core.xrhelpers.mgroupby(obj, levels)	Group a Dataset or DataArray by several levels of a MultiIndex it contains.
core.postprocess.dihedral(atXYZ, i, j, k, l, *)	Calculate all dihedral angles between the atoms specified.