eddb.pl

Dariusz W. Szczepanik1,2

1  Department of Theoretical Chemistry, Jagiellonian University
    Faculty of Chemistry, Gronostajowa 2, 30-387 Krakow, Poland
2  Institute of Computational Chemistry and Catalysis, University of Girona
    C/ Maria Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain



PL  Download

PL  Installation under Linux/WSL ( Ubuntu )

  1. 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
     

  2. 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
     

  3. Make an alias to the RunEDDB.R script in your ~/.bashrc file:

     
     sed -i -e "\$aalias\ runeddb=\'Rscript \~\/RunEDDB.R\'" ~/.bashrc && source ~/.bashrc
     

  4. Open Linux terminal in the directory containing .fchk and .49 files and type runeddb to start the EDDB calculations.
     
  5. 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.

PL  Installation under Windows ( 7 / 8 / 10 )

  1. Download the zipped RunEDDB folder (  ZIP  ) and the MRAN package (  URL  ).
     
  2. Follow installation tutorial in the video below:
 
  1. The script code is under active development so please check for updates regularly ( runeddb -u ).
    To upgrade the RunEDDB script please download the zip file (  ZIP  ), extract its content and replace the RunEDDB.bat file in your  %homepath%  by the new one.

PL  Portable using of RunEDDB under Windows ( 7 / 8 / 10 )

  1. Alternatively, you can install the MRAN package (  URL  ) folowing the video above (without changing system variables), and then download the script file (  BAT  ) directly it into the folder containing .fchk and .49 files.
     
  2. Optionally, you can change default values of the parameters at the beginning of the script; e.g., to save the results as a new .fchk file (needed for visualization) set SAVE_EDDB_TO_GAUSSIAN_FCHK = TRUE.
     
  3. Double-click on the RunEDDB.bat file to start EDDB calculations.
     
  4. Portable using of the RunEDDB script is not recommended because it is still under active development, and thus it is a way better to have a single easy-to-upgrade/replace copy of the script 'installed' in user's home directory!

 

 

 

Last update:    2020-10-13