soprano.scripts

Modules

cli	Click command line interface for Soprano.
cli_utils	A collection of functions and options for the command line interface for soprano.
dipolar	CLI to plot the extract and summarise dipolar couplings.
extract_nmr	A script to extract NMR properties from a (list of) .magres files
molecules	CLI to extract all molecules in a molecular crystal (in any ASE-readable format) and output the in individual structure files.
msaverage	A script to compute averages of NMR tensors over CH3 and NH3 groups
nmr	CLI to extract and process NMR-related properties from .magres files.
nmr_plot	CLI to plot NMR results from .magres file(s). TODOs: - [ ] add stylesheets - [ ] add dipolar/j-coupling scaling of markers - [ ] Basic version done, but maybe check the assumptions made when running with the reduce or average groups options... - [ ] 1D plots -- basic simulation of 1D NMR?.
phylogen	A script that allows to run a phylogenetic analysis as a command-line tool
vasp2cell	A very simple script to convert from all ASE-accepted formats to CASTEP's .cell format
view	CLI wrapper around the ASE GUI to view structures.