Executables

Executables are simple aliases to more complex commands invoking external executables. The alias may contain command-line arguments and options, a path to the actual command, etc.

Examples:

# define aliases to run-task commands
executables:
    # alias an executable found along $PATH
    atom: gridatom
    # alias a shell script in ./skf/ directory
    skgen: skf/skgen.sh
    # alias a command including input arguments
    dftb: mpirun -n 4 dftb+
    # alias a command including input arguments
    bands: ~/sw/dp_tools/dp_bands band.out bands

# use the aliases
tasks:
    - run: [skgen, skf, skdefs.py]
    - run: [dftb,  Si/bs, out.dftb]
    - run: [bands, Si/bs, out.bands]