matscipy.cli.electrochemistry.continuous2discrete

Generate discrete coordinate sets from continuous distributions. Export as atom positions in .xyz of LAMMPS data file format.

Copyright 2019 IMTEK Simulation University of Freiburg

Authors:

Johannes Hoermann <johannes.hoermann@imtek-uni-freiburg.de> Lukas Elflein <elfleinl@cs.uni-freiburg.de>

Functions

main()

Generate discrete coordinate sets from continuous distributions.

matscipy.cli.electrochemistry.continuous2discrete.main()

Generate discrete coordinate sets from continuous distributions. Export as atom positions in .xyz of LAMMPS data file format. Plot continuous and discrete distributions if wanted.

ATTENTION: LAMMPS data file export (atom style ‘full’) requires ase>=3.19.0b1 (> 6th Nov 2019) due to recently resolved issue