
 ==============================================================================
                   * * * README file for PWgui * * *
 ==============================================================================

This is the PWgui---a GUI for the PWscf set of programs within the
open-source Quantum ESPRESSO suite for quantum simulation of materials
(see http://www.quantum-espresso.org).

PWgui is written in [incr Tcl], an extension of Tcl scripting language
(hence no compilation is needed for the PWgui source package). However
the package depends on the [incr Tcl] and related software. Therefore
there are two possibilities:

   (i)  to use a source package if the required Tcl software is installed

   (ii) to use a standalone executable which runs out of the
	box. Works only on the platforms for which executables have
	been built. They are available at http://www-k3.ijs.si/kokalj/pwgui

See the file "INSTALL" for installation instructions.


CURRENT STATUS
--------------

The main purpose of the PWgui is to facilitate the creation and
manipulation (editing) of input files for Quantum ESPRESSO
programs.

It also provides a syntax checker and a formatted of input files
(i.e. pwgui --reformat program input).

It is possible to run the supported QE programs by using the GUI. This
feature requires to set the path of the QE executables via
"File-->Settings" menu (tab: PWscf settings).

The GUI can also use the XCRYSDEN program (http://www.xcrysden.org/)
for the visualization of atomic structures from the pw.x input/output
files, or for the visualization of properties calculated via the
sequence: pw.x-->pp.x (when the property was saved into an XSF file).

Currently, the following QE programs (modules) are supported: 

 * pw.x
 * neb.x's neb.dat
 * ph.x
 * pp.x
 * projwfc.x
 * bands.x
 * dos.x
 * ld1.x (atomic)
 * hp.x

Directory structure of the PWgui source package:

src/		main source directory of the PWgui
modules/	GUIB definition files for PWscf programs (modules)
lib/		libraries used by the PWgui
images/		icons and images
examples/	PWscf example input files
doc/		documentation



COPYING
-------

The PWgui is covered by the GNU General Public License. Note that the
PWgui uses also some external Tcl software, which is covered by
modified BSD-like free software licenses.

The material included in the directory external/ is the Tcl-related
software. For the corresponding license see the file
external/lib/copyright.

All the material included in this distribution is free software; you
can redistribute it and/or modify it under the terms of the GNU
General Public License as published by the Free Software Foundation;
either version 2 of the License, or (at your option) any later
version.

These programs are distributed in the hope that they will be useful, but
WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
for more details.

You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
675 Mass Ave, Cambridge, MA 02139, USA.



NOTE ABOUT THE STANDALONE EXECUTABLES
-------------------------------------

Standalone executables are build using the Starkit's SDX
utility. These executables are starkits---a STAandalone Runtime
tclKITs (http://www.equi4.com/starkit.html). The Tclkit license is the
following:

"Tclkit is a combination of Tcl/Tk, IncrTcl, TclVFS, Zlib, and
 Metakit. Metakit is open source, using an X/MIT-style license. Tcl/Tk,
 IncrTcl, TclVFS, and Zlib have their own, BSD-ish open source
 licenses, so in my understanding this code can be used freely, also
 commercially.

 When Tclkit is distributed as part of a commercial package, copyright
 attributions and license terms for the above need to be included in
 the distribution.

 A reference to the origin of Tclkit is appreciated but not required."


--
Anton Kokalj (tone.kokalj@ijs.si), Jan 2022
