Release v2.1

This is the first Github release of Themis

• code documentation and cleanup
• compilation with cmake
• internal generation of spherical grids
• added [utils/run_path] directory: script to run themis considering a separation coordinate between molecules
• added [utils/run_xtb] directory: script to generate coordinate files with themis and then use xtb for single-point calculations
• added [utils/read_xtb] directory: script to read all xtb output files and write all interaction energy values to a file that can be read by themis
• added [utils/gmx2themis] directory: script to convert gromacs topology files to themis parameter files
• added [manual] directory