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Installation (Ubuntu 22.04)

Both sections are required for use of Simmate workflows.

For the bader command:

  1. Download Linux x86-64 from the Henkelman website here
  2. Unpack the compressed file. There should only be one "file" in it named bader. This is the executable.
  3. Move the bader executable to a folder of your choosing. For example, ~/jacksund/bader/bader (within a folder named bader in my home directory)
  4. run nano ~/.bashrc to edit your bash and add this line to the bottom: 
    export PATH=/home/jacksund/bader/:$PATH
  5. restart your terminal and try the command bader --help

For the chgsum.pl and extra scripts:

  1. Download the scripts from VTST-tools
  2. Unpack the folder (vtstscripts-1033) and move it into the folder with your bader executable
  3. run nano ~/.bashrc to edit your bash and add this line to the bottom: 
    export PATH=/home/jacksund/bader/vtstscripts-1033:$PATH
  4. restart your terminal and you're ready to try Bader analyses with Simmate!