- Install MRAN ( URL ) OR the GNU-based r-base or revolution-r metapackages from the Multiverse repository, e.g.:
sudo apt-get install revolution-r --install-recommends
- Download the current version of RunEDDB.R ( SRC ) into your local home directory:
wget -q http://www2.chemia.uj.edu.pl/~szczepad/RunEDDB_v20201101.R -O ~/RunEDDB.R
- Make an alias to the RunEDDB.R script in your ~/.bashrc file:
sed -i -e "\$aalias\ runeddb=\'Rscript \~\/RunEDDB.R\'" ~/.bashrc && source ~/.bashrc
- Open Linux terminal in the directory containing .fchk and .49 files and type runeddb to start the EDDB calculations.
- The script code is under active development so please check for updates regularly ( runeddb -u ).
To upgrade RunEDDB.R simply copy and paste the command line from point 2.