Before installing ...

PWTK is written in pure Tcl and also uses Standard Tcl library (tcllib). To aid the installation on HPC supercomputers, starting from version 2.0, PWTK comes with the needed parts of Tcllib included.

How to install Tcl and Tcllib in Linux

For Debian-based linux distros:

sudo apt-get install tcl tcllib

For Fedora-based linux distros:

sudo dnf install tcl tcllib

Note: tcllib is no longer needed for PWTK-2.0.

Installing PWTK

PWTK doesn't require any compilation, hence all you need is to download and untar its tarball (i.e., tar zxvf pwtk-version.tar.gz, where version is the version number). Then add the location of PWTK package (its root directory) to your PATH. That's more or less all.

Configuring PWTK

It is a good idea to (at least basically) configure the PWTK. Default configuration files are located in PWTK's config/ subdirectory. These can be used as templates that a user can copy into $HOME/.pwtk/ directory and modify them as she/he finds fit.

The main user configuration file is $HOME/.pwtk/pwtk.tcl. You can find a template for this file in the PWTK's config/ subdirectory. Copy the file from there to your $HOME/.pwtk/ directory and edit it according to your needs.

If the Quantum ESPRESSO executables are not on your PATH, you can inform PWTK of their location by uncommenting or adding the bin_dir specs in the $HOME/.pwtk/pwtk.tcl file, i.e.:

bin_dir /path/to/QE/executables

For further info about configuration, see the 3 Customizing the PWTK section of the tutorial.