Tutorial Scripts and Environment Variables

by Pasquale Pavone for exciting fluorine

Purpose: Here, it will be explained how to set those environment variables which are needed for running examples presented in the tutorials. Furthermore, some general information is given about the scripts that are used in exciting tutorials.

1. Setting environment variables

The next instructions have to be executed only once before starting your first tutorial!

Very important: Before starting, the following environment variable must be set by the user

  • EXCITINGROOT = Full path of the directory exciting after download, e.g.: /home/tutorials/exciting .

The above variable is used to define other environment variables

  • EXCITINGTOOLS = Directory where the tutorial scripts are located, defined as $EXCITINGROOT/tools/tutorial_scripts .
  • TIMEFORMAT = Output format for writing on the screen the running elapsed time, used in some script.

The setting of these variables can be done in a bash shell. In order to do this, edit the ~/.bashrc file in your $HOME directory (or create the file if it does not exist yet). Then, append the following lines to the ~/.bashrc file.

# The following shell variables are needed for executing scripts in exciting tutorials
export EXCITINGROOT=/home/tutorials/exciting
export EXCITINGTOOLS=$EXCITINGROOT/tools/tutorial_scripts
export TIMEFORMAT="   Elapsed time = %0lR"
export WRITEMINMAX="1"

Please note:

  • The explicit paths given above (i.e., /home/tutorials/exciting) is only valid as an example which should be changed by the user to the appropriate one.
  • If you have already used previous versions of exciting: You probably have some environmental variables defined inside your ~/.bashrc file. In this case, you must delete the old definitions before setting the new ones.
  • In order to apply correctly the new settings you have to log out your account and enter it again.

2. Tutorial scripts

All the scripts used in the exciting tutorials are stored in the directory $EXCITINGROOT/tools/tutorial_scripts.

General classification of script types
  • SETUP-xxxxxx.py: Python scripts for preparing appropriate input files for exciting calculations.
  • EXECUTE-xxxxxx.sh: (Bash) shell scripts for running exciting calculations.
  • PLOT-xxxxxx.py: Python visualization tools.
The examples in the tutorials were running using
  • Linux kernel version 4.19.0-13-amd64
  • Intel-2019 compiler
  • Bash shell
  • Python 2.7.16
  • Matplotlib 2.2.13
  • Gnuplot 5.2 patchlevel 6
  • xmgrace Grace-5.1.25
  • vmd for LinuxAMD64, version 1.9
  • xcrysden-1.5.24
  • vesta 3.4.6
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