
 ==============================================================================
                   * * * 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 you have two
possibilities:

   (i)  to use a standalone executable which run out of the box. Works
	only on the platforms for which executable has been built. Currently
	the following platforms are supported: Linux, Windows, Mac. 

   (ii) to use source package if required Tcl software is installed
        (see SOFTWARE REQUIREMENTS section below)

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 PWscf set of programs. It is
possible to run the PWscf programs by using the GUI. This feature
requires to set the path of the PWscf 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 PWscf programs (modules) are supported: 

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

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), Mon Jan 23 12:28:40 CET 2012
