mirror of https://gitlab.com/QEF/q-e.git
113 lines
3.8 KiB
Plaintext
113 lines
3.8 KiB
Plaintext
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==============================================================================
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* * * README file for PWgui * * *
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==============================================================================
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This is the PWgui---a GUI for the PWscf set of programs within the
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open-source Quantum ESPRESSO suite for quantum simulation of materials
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(see http://www.quantum-espresso.org).
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PWgui is written in [incr Tcl], an extension of Tcl scripting
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language, implying that compilation is not needed. However, it depends
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on the [incr Tcl] and related software. Therefore, there are two
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possibilities:
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(i) to use a source package (requires the Tcl software, see the
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'INSTALL' file)
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(ii) to use a standalone executable which runs out of the box. It
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works only on the platforms for which it was built. The
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executables are available at http://www-k3.ijs.si/kokalj/pwgui
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CURRENT STATUS
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--------------
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The main purpose of PWgui is to facilitate the creation and
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manipulation (editing) of input files for Quantum ESPRESSO programs.
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It also provides a syntax checker and an input file formatter
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(i.e. pwgui --reformat PROGRAM INPUT).
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It is possible to run the supported QE programs by using the GUI. This
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feature requires setting the path of the QE executables via the
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"File-->Settings" menu (tab: PWscf settings).
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PWgui can also use the XCRYSDEN program (http://www.xcrysden.org/) for
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the visualization of atomic structures from the pw.x input/output
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files or for the visualization of properties calculated via the
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sequence: pw.x-->pp.x (when the property was saved into an XSF file).
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Currently, the following QE programs (modules) are supported:
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* pw.x
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* neb.x
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* ph.x
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* pp.x
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* projwfc.x
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* bands.x
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* dos.x
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* ld1.x (atomic)
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* hp.x
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Directory structure of the PWgui source package:
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src/ main source directory of the PWgui
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modules/ GUIB definition files for PWscf programs (modules)
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lib/ libraries used by the PWgui
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images/ icons and images
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examples/ PWscf example input files
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doc/ documentation
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COPYING
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-------
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The PWgui is covered by the GNU General Public License. Note that the
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PWgui uses also some external Tcl software, which is covered by
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modified BSD-like free software licenses.
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The material included in the directory external/ is the Tcl-related
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software. For the corresponding license see the file
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external/lib/copyright.
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All the material included in this distribution is free software; you
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can redistribute it and/or modify it under the terms of the GNU
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General Public License as published by the Free Software Foundation;
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either version 2 of the License, or (at your option) any later
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version.
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These programs are distributed in the hope that they will be useful, but
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WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY
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or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License
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for more details.
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You should have received a copy of the GNU General Public License along
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with this program; if not, write to the Free Software Foundation, Inc.,
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675 Mass Ave, Cambridge, MA 02139, USA.
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NOTE ABOUT THE STANDALONE EXECUTABLES
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-------------------------------------
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Standalone executables are build using the Starkit's SDX
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utility. These executables are starkits---a STAandalone Runtime
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tclKITs (http://www.equi4.com/starkit.html). The Tclkit license is the
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following:
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"Tclkit is a combination of Tcl/Tk, IncrTcl, TclVFS, Zlib, and
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Metakit. Metakit is open source, using an X/MIT-style license. Tcl/Tk,
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IncrTcl, TclVFS, and Zlib have their own, BSD-ish open source
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licenses, so in my understanding this code can be used freely, also
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commercially.
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When Tclkit is distributed as part of a commercial package, copyright
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attributions and license terms for the above need to be included in
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the distribution.
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A reference to the origin of Tclkit is appreciated but not required."
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--
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Anton Kokalj (tone.kokalj@ijs.si), Feb 2024
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