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.