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 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. MRAN 4.0.2 may need to install additional packages to make the RunEDDB script working. To do that, run R in the linux terminal and install the required package:

     
     install.packages("Matrix")
     

  3. Download the current version of RunEDDB.R (  SRC  ) into your local home directory:

     
     wget -q http://www.eddb.pl/RunEDDB_v20210626.R -O ~/RunEDDB.R
     

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

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

  5. Open Linux terminal in the directory containing .fchk and .49 files and type runeddb to start the EDDB calculations.
     
  6. 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  Using the RunEDDB script under Windows

  1. Users of Windows 10 are highly recommended to install Ubuntu 18.04 or 20.04 through the Windows Subshell for Linux (WSL) and then follow the instructions from the previous section.
     
  2. To use the RunEDDB script natively under Windows, please download and install MRAN (  URL  ) in the default location.
     
  3. MRAN 4.0.2 may need to install additional packages to make the RunEDDB script working. To do that, open MRAN ( Start -> All Programs -> Microsoft R Open -> Microsoft R Open 4.0.2 ) and install the required package:

     
     install.packages("Matrix")
     

  4. Download the RunEDDB script (  SRC  ) into the working folder containing the input files (*.fchk and *.49).
     
  5. Set Rscript.exe the default program to open the *.R files: right-click on the RunEDDB script file -> Open with -> Choose another app -> select the option Always use this app to open .R files and browse to the location of the MRAN installation (which should be C:\Program Files\Microsoft\R Open\R-4.0.2\bin\x64) and select the Rscript.exe as the default program.
     
  6. Double-click on the RunEDDB script file to start the EDDB calculations in the interactive mode. Alternatively, one can onep the cmd.exe console in the working directory and run the RunEDDB script from the terminal.
     

 

 

 

Last update:    2021-09-30