debian/0000755000000000000000000000000012175312757007200 5ustar debian/patches/0000755000000000000000000000000012175312757010627 5ustar debian/patches/series0000644000000000000000000000002712175306757012046 0ustar enable_hardening.patch debian/patches/enable_hardening.patch0000644000000000000000000000247312175312701015110 0ustar Author: Daniel Leidert Description: Fix an FTBFS during builds with enabled hardening. Forwarded: yes --- a/src/Display/AnimationGeomConv.c +++ b/src/Display/AnimationGeomConv.c @@ -1441,7 +1441,7 @@ if (l==2) AtomCoord[0][1]=tolower(AtomCoord[0][1]); - sprintf(AtomCoord[0],get_symbol_using_z(atoi(dum))); + sprintf(AtomCoord[0],"%s",get_symbol_using_z(atoi(dum))); sprintf(listOfAtoms[j].symbol,"%s",AtomCoord[0]); sprintf(listOfAtoms[j].mmType,"%s",AtomCoord[0]); sprintf(listOfAtoms[j].pdbType,"%s",AtomCoord[0]); --- a/src/Symmetry/MoleculeSymmetry.c +++ b/src/Symmetry/MoleculeSymmetry.c @@ -995,7 +995,7 @@ sym.setMaxDegree(&sym,maximalOrder); sym.setMomentTolerance(&sym,principalAxisTolerance); sym.findAllPointGroups(&sym); - sprintf(pointGroupSymbol,sym.findSinglePointGroup(&sym)); + sprintf(pointGroupSymbol,"%s",sym.findSinglePointGroup(&sym)); printf("group=%s\n",pointGroupSymbol); sym.printElementResults(&sym); g_free(mass); @@ -1044,7 +1044,7 @@ sym.setMomentTolerance(&sym,principalAxisTolerance); sym.findAllPointGroups(&sym); gn =sym.getGroupName(&sym); - sprintf(pointGroupSymbol,gn); + sprintf(pointGroupSymbol,"%s",gn); g_free(gn); if(!strcmp(pointGroupSymbol,"C1")) return 0; sym.printElementResults(&sym); debian/copyright0000644000000000000000000001074711524265372011141 0ustar This package was debianized by Daniel Leidert (dale) on Thu, 2 Sep 2004 23:12:54 +0200. It was downloaded from: http://downloads.sourceforge.net/gabedit/ Copyright: 2002-2011 Abdul-Rahman Allouche Upstream Author: Abdul-Rahman Allouche License: All rights reserved Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the Gabedit), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ============================================================================== The files gl2ps/gl2ps.c and gl2ps/gl2ps.h are shipped under the following conditions: GL2PS, an OpenGL to PostScript Printing Library Copyright (C) 1999-2006 Christophe Geuzaine This program is free software; you can redistribute it and/or modify it under the terms of either: a) the GNU Library General Public License as published by the Free Software Foundation, either version 2 of the License, or (at your option) any later version; or b) the GL2PS License as published by Christophe Geuzaine, either version 2 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See either the GNU Library General Public License or the GL2PS License for more details. You should have received a copy of the GNU Library General Public License along with this library in the file named "COPYING.LGPL"; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA You should have received a copy of the GL2PS License with this library in the file named "COPYING.GL2PS"; if not, I will be glad to provide one. For the latest info about gl2ps, see http://www.geuz.org/gl2ps/. Please report all bugs and problems to . On Debian systems, a copy of the GNU Library General Public License (LGPL) version 2 can be found at /usr/share/common-licenses/LGPL-2. The full text of the GL2PS license is: GL2PS LICENSE Version 2, November 2003 Copyright (C) 2003, Christophe Geuzaine Permission to use, copy, and distribute this software and its documentation for any purpose with or without fee is hereby granted, provided that the copyright notice appear in all copies and that both that copyright notice and this permission notice appear in supporting documentation. Permission to modify and distribute modified versions of this software is granted, provided that: 1) the modifications are licensed under the same terms as this software; 2) you make available the source code of any modifications that you distribute, either on the same media as you distribute any executable or other form of this software, or via a mechanism generally accepted in the software development community for the electronic transfer of data. This software is provided "as is" without express or implied warranty. ============================================================================== The files utils/Others/elements.txt and utils/Others/myElements.txt have been taken from the openbabel package and are shipped under the following license: Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. Some portions Copyright (c) 2001-2003 Geoffrey R. 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These Ab Initio software packages might run locally or on a remote server (supporting FTP, RSH and SSH). Gabedit can display a variety of calculation results including most major molecular file formats. The advanced "Molecule Builder" allows one to rapidly sketch in molecules and examine them in 3D. Graphics can further be exported to various formats, including animations. debian/changelog0000644000000000000000000003645012175312751011054 0ustar gabedit (2.4.7-1) unstable; urgency=low * New upstream release. - Fixes a buffer overflow parsing GAMESS output files (closes: #703965). * debian/patches/enable_hardening.patch: Added. - Fix an FTBFS error during hardening enabled builds. * debian/patches/series: Adjusted. -- Daniel Leidert Mon, 29 Jul 2013 00:06:28 +0200 gabedit (2.4.6-2) unstable; urgency=low * debian/control (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. (Build-Depends): Added libpangox-1.0-dev (closes: #713552). -- Daniel Leidert Tue, 25 Jun 2013 00:10:19 +0200 gabedit (2.4.6-1) unstable; urgency=low * New upstream release. * debian/control (Standards-Version): Bumped to 3.9.4. -- Daniel Leidert Tue, 07 May 2013 23:19:37 +0200 gabedit (2.4.3-1) unstable; urgency=low * New upstream release. * debian/control: Dropped DM-Upload-Allowed. (Uploaders): Adjusted. * debian/upstream: Added. * debian/patches/hardening_fix.patch: Dropped, applied upstream. * debian/patches/series: Removed. -- Daniel Leidert Sun, 01 Jul 2012 21:12:52 +0200 gabedit (2.4.2-2) unstable; urgency=low * debian/compat: Bumped dh compatibility level to 7. * debian/control (Build-Depends): Bumped debhelper version. (Suggests): Removed povray, not longer available in Debian. * debian/rules: Rewritten for dh 7. Make use of dpkg-buildflags. * debian/README.source: Dropped obsolete file. * debian/TODO: Ditto. * debian/patches/hardening_fix.patch: Added. - Build with hardening flags. * debian/patches/series: Added. -- Daniel Leidert (dale) Sun, 10 Jun 2012 18:38:20 +0200 gabedit (2.4.2-1) unstable; urgency=low * New upstream release. * debian/control: Used wrap-and-sort. (Standards-Version): Bumped to 3.9.3. -- Daniel Leidert (dale) Tue, 20 Mar 2012 23:23:56 +0100 gabedit (2.4.0-1) unstable; urgency=low * New upstream release. * debian/control (Description): Improved description (closes: #639227). -- Daniel Leidert (dale) Thu, 27 Oct 2011 00:06:02 +0200 gabedit (2.3.7-1) unstable; urgency=low * New upstream release. * debian/control (Standards-Version): Bumped to 3.9.2. -- Daniel Leidert (dale) Wed, 11 May 2011 18:33:39 +0200 gabedit (2.3.6-1) unstable; urgency=low * New upstream release. * debian/control (Description): Fixed spelling error. -- Daniel Leidert (dale) Thu, 21 Apr 2011 22:14:15 +0200 gabedit (2.3.5-1) unstable; urgency=low * New upstream release. - New: Parallelization using OpenMP. - New: Migration from gtkglarea to GtkGLExt. * debian/control (Vcs-Browser): Point to real location. (Build-Depends): Replaced libgtkgl2.0-dev by libgtkglext1-dev. Added libgl2ps-dev. Dropped dpatch. * debian/copyright: Updated. Removed gtkglarea license stuff and added gl2ps copyright and license information. * debian/rules: Dropped dpatch stuff. (GTKLIB, GTKCFLAGS): Replaced libgtkgl2.0-dev by libgtkglext1-dev. (OMPLIB, OMPCFLAGS): Added for libgomp support. (DRAWGEOMGL): Added to correctly determine COMMONCFLAGS. (LDFLAGS): Added -Wl,--as-needed to drop unused dependencies. (build-stamp): Build with libgl2ps-dev. (build-stamp, clean): Dropped gtkglarea and dpatch related parts. (binary-arch): Install ChangeLog file as upstream changelog. * debian/source/format: Change to format 3.0 (quilt). * debian/patches/90_config_for_debian.dpatch: Dropped - changes obsolete or added by upstream. * debian/patches/00list: Adjusted and renamed to debian/patches/series. -- Daniel Leidert (dale) Tue, 08 Feb 2011 17:11:05 +0100 gabedit (2.2.12-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Mon, 10 May 2010 00:50:26 +0200 gabedit (2.2.11-1) unstable; urgency=low * New upstream release. * debian/rules (COMMONCFLAGS): Use -DENABLE_DEPRECATED to enable deprecated Gtk, Gdk and Pango functions during build (closes: #577372). * debian/patches/90_config_for_debian.dpatch: Adjusted. - Config.h: Don't define *_DISABLE_DEPRECATED if ENABLE_DEPRECATED is defined. -- Daniel Leidert (dale) Thu, 29 Apr 2010 21:12:33 +0200 gabedit (2.2.10-1) unstable; urgency=low * New upstream release. * debian/control (Standards-Version): Bumped to 3.8.4. -- Daniel Leidert (dale) Sun, 28 Feb 2010 18:28:17 +0100 gabedit (2.2.9-1) unstable; urgency=low * New upstream release. * debian/control (Depends): Fixed debhelper-but-no-misc-depends. -- Daniel Leidert (dale) Sun, 03 Jan 2010 02:56:47 +0100 gabedit (2.2.8-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Sun, 06 Dec 2009 01:32:05 +0100 gabedit (2.2.7-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Sun, 15 Nov 2009 22:34:42 +0100 gabedit (2.2.6-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Sun, 25 Oct 2009 19:58:45 +0100 gabedit (2.2.5-1) unstable; urgency=low * New upstream release. * debian/control (Standards-Version): Bumped to 3.8.3. -- Daniel Leidert (dale) Mon, 14 Sep 2009 23:49:36 +0200 gabedit (2.2.4-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Mon, 24 Aug 2009 00:41:37 +0200 gabedit (2.2.3-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Wed, 19 Aug 2009 23:47:27 +0200 gabedit (2.2.2-1) unstable; urgency=low * New upstream release 2.2.2. * debian/control (Standards-Version): Bumped to 3.8.2. -- Daniel Leidert (dale) Wed, 15 Jul 2009 01:53:59 +0200 gabedit (2.2.0-1) unstable; urgency=low * New upstream release 2.2.0. * debian/control (Vcs-Svn): Fixed vcs-field-uses-not-recommended-uri-format. -- Daniel Leidert (dale) Sat, 30 May 2009 23:15:30 +0200 gabedit (2.1.20-1) unstable; urgency=low * New upstream release 2.1.20. -- Daniel Leidert (dale) Fri, 17 Apr 2009 22:21:39 +0200 gabedit (2.1.19-1) unstable; urgency=low * New upstream release 2.1.19. * debian/watch: Improved. -- Daniel Leidert (dale) Mon, 06 Apr 2009 12:38:31 +0200 gabedit (2.1.18-1) unstable; urgency=low * New upstream release 2.1.18. * debian/control (Standards-Version): Bumped to 3.8.1 (no other changes). -- Daniel Leidert (dale) Mon, 23 Mar 2009 19:52:42 +0100 gabedit (2.1.17-1) unstable; urgency=low * New upstream release 2.1.17. * debian/control (Vcs-Svn): Fixed. -- Daniel Leidert (dale) Tue, 24 Feb 2009 00:25:08 +0100 gabedit (2.1.16-1) unstable; urgency=low * New upstream release 2.1.16. -- Daniel Leidert (dale) Thu, 19 Feb 2009 00:12:02 +0100 gabedit (2.1.15-1) unstable; urgency=low * New upstream release 2.1.15. * debian/control (Suggests): Removed cupsys-bsd. * debian/patches/92_sprintf.dpatch: Removed (applied upstream). * debian/patches/00list: Adjusted. -- Daniel Leidert (dale) Sun, 15 Feb 2009 20:11:25 +0100 gabedit (2.1.14-1) experimental; urgency=low * New upstream release 2.1.14. [ Daniel Leidert ] * debian/control (Vcs-Svn): Set to experimental location. (Build-Depends): Removed docbook-xml/docbook-xsl toolchain. (Standards-Version): Bumped to 3.8.0. * debian/gabedit.1: Rewritten in pure GROFF. * debian/gabedit.1.xml: Dropped. * debian/rules: Ship the manual page in pure GROFF. No need for the docbook-xml/docbook-xsl toolchain. * debian/watch: Fixed for upstreams naming scheme. * debian/README.source: Added to comply to policy version 3.8. * debian/patches/fix_programming_issues.dpatch: Removed (applied upstream). * debian/patches/00list: Adjusted. [ Nicholas Breen ] * debian/patches/sprintf.patch: Correct several uses of sprintf() previously depending on undefined behavior, and replace several more with simpler strcat() invocations. Identified by Kees Cook in . -- Daniel Leidert (dale) Mon, 26 Jan 2009 01:22:06 +0100 gabedit (2.1.8-2) unstable; urgency=low * debian/control (Suggests): cupsys-bsd is deprecated in favour of cups-bsd. * debian/patches/fix_programming_issues.dpatch: Adjusted. - src/OpenGL/RingsOrb.c (getCentreRing): Fix another programming bug. Thanks to Abdul-Rahman ALLOUCHE. -- Daniel Leidert (dale) Mon, 21 Jul 2008 17:10:05 +0200 gabedit (2.1.8-1) unstable; urgency=low * New upstream release 2.1.8. - Integrates build process improvements, so we can drop our patches. * debian/control (Build-Depends): Added xutils-dev for makedepend. * debian/gabedit.desktop: Removed obsolete Encoding key. * debian/rules: Override variables in CONFIG and Makefile from here. (build-stamp, clean): Update and restore src/OpenGL/Dep.mk. * debian/patches/fix_programming_issues.dpatch: Added. - src/OpenGL/Contours.c (set_contour_point): Fixed variable declaration. - src/OpenGL/ContoursPov.c (addOneContoursPovRay): Fixed array subscript. - src/Utils/Utils.c (get_one_block_from_aux_mopac_file): Fixed test expression. * debian/patches/90_config_for_debian.dpatch: Adjusted. - Removed changes to CONFIG, Makefile and src/OpenGL/Dep.mk, because we can do this now from debian/rules. * debian/patches/91_438784_allow_noopt.dpatch: Dropped (applied upstream). * debian/patches/00list: Adjusted. -- Daniel Leidert (dale) Tue, 08 Jul 2008 14:34:17 +0200 gabedit (2.1.4-1) unstable; urgency=low * New upstream release 2.1.4. * debian/compat: Raised to level 5. * debian/control (Maintainer): Set to the debichem team. Moved myself to Uploaders. (Build-Depends): Raised debhelper to v5. (XS-DM-Upload-Allowed): Removed XS- prefix as of dpkg version 1.14.16. * debian/gabedit.1.xml: Typo fix. * debian/gabedit.1: Ditto (updated from XML). * debian/gabedit.install: Fixed for debhelper v5 (removed non-ex. files). * debian/patches/11_444503_gtk_2_12_compliance_fixes_ftbfs.dpatch: Removed. Applied upstream. * debian/patches/00list: Adjusted. -- Daniel Leidert (dale) Mon, 19 May 2008 04:11:21 +0200 gabedit (2.1.0-1) unstable; urgency=low * New upstream release 2.1.0. [ Daniel Leidert ] * debian/control: Homepage and Vcs fields transition. Added XS-DM-Upload-Allowed for DM status. (Standards-Version): Updated to latest version 3.7.3. (Suggests): Only suggest povray on i386 to make debcheck happy. * debian/copyright: Fixed encoding. * debian/watch: Slightly improved. * debian/patches/11_444503_gtk_2_12_compliance_fixes_ftbfs.dpatch: Added. - Fix for the FTBFS with GTK 2.12 because of the deprecation of gtk_widget_ref and gtk_widget_unref (closes: #444503). Thanks to Lucas Nussbaum and Cyril Brulebois. * debian/patches/91_438784_allow_noopt.dpatch: Added. - Allow customization of (hardcoded) build flags to disable optimization and respect DEB_BUILD_OPTIONS=noopt (closes: #438784). Thanks to Ming Hua for the report. * debian/patches/00list: Adjusted. [ LI Daobing ] * debian/rules: Fix debian-rules-ignores-make-clean-error. (build-stamp): Respect setting noopt. * debian/menu (section): Update section accordingly to latest menu policy. -- Daniel Leidert (dale) Sat, 12 Jan 2008 23:56:52 +0100 gabedit (2.0.11-1) unstable; urgency=low * New upstream release 2.0.11. * Initial upload to Debian (closes: #428198). [ Daniel Leidert ] * debian/control: Added XS-Vcs-Browser and XS-Vcs-Svn fields. Introduced suggestion of mpqc. (Build-Depends): Added docbook-xml and libpango1.0-dev. Removed libgtkextra17-dev. (Standards-Version): Updated to latest standards version 3.7.2. (Description): Extended description and added Homepage field. * debian/copyright: Adjusted download location. Added copyright and license information of third-party code/files. * debian/gabedit_icon.xpm: Renamed to debian/gabedit.xpm. * debian/gabedit.1: Added. * debian/gabedit.1.xml: Improved and updated. * debian/gabedit.desktop (Icon): Removed absolute path and extension. * debian/gabedit.dirs: Removed redundant entries and added icon theme directories. * debian/gabedit.examples: Added example gtkrc file. * debian/gabedit.install: Adjusted XPM icon installation. * debian/gabedit.menu (icon): Adjusted icon name. * debian/gabedit.sharedmimeinfo: Added. * debian/rules: Removed CFLAGS declaration (hardcoded in upstream). Introduced target to create manpage, so we can avoid to rebuild the manpage every time. (install): Moved dh_install into binary-arch target. Installation of pictures now goes into icon themes directory. (binary-arch): Added dh_installmime accordingly to shared MIME info db entry addition. (.PHONY): Removed configure. * debian/watch: Added. * debian/README.Debian: Removed. Not useful anymore. * debian/patches/01_build_fixes.dpatch: Removed. * debian/patches/02_usability_fixes.dpatch: Removed. Already merged upstream. * debian/patches/90_config_for_debian.dpatch: Added. Basically contains, what debian/patches/01_build_fixes.dpatch did in the past. * debian/patches/00list: Adjusted accordingly. * debian/reportbug: Removed accordingly to official upload. [ LI Daobing ] * debian/gabedit.desktop: fix warning for desktop-file-validate. [ Michael Banck ] * debian/ccontrol (Description): Promote the Free Software package MPQC more prominently and make clear that the other supported packages are proprietary. -- Daniel Leidert (dale) Mon, 18 Jun 2007 12:48:40 +0200 gabedit (2.0.0-0dl0) unstable; urgency=low [ Daniel Leidert (dale) ] * New usptream release. * Added stuff, necessary for desktop integration. -- Daniel Leidert (dale) Fri, 22 Apr 2005 23:10:56 +0200 gabedit (1.2.5-1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Wed, 1 Dec 2004 01:47:33 +0100 gabedit (1.2.4-1) unstable; urgency=low * Changed version labelling. -- Daniel Leidert (dale) Fri, 29 Oct 2004 11:20:31 +0200 gabedit (1.2.4-0dl0.20040928+1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Tue, 28 Sep 2004 22:56:05 +0200 gabedit (1.2.3-0dl0.20040921+1) unstable; urgency=low * New upstream release. -- Daniel Leidert (dale) Wed, 22 Sep 2004 00:17:29 +0200 gabedit (1.2.2-0dl0.20040913+1) unstable; urgency=low * New upstream release. * For changes in upstream see http://lasim.univ-lyon1.fr/allouche/gabedit/download.html. -- Daniel Leidert (dale) Tue, 14 Sep 2004 00:59:36 +0200 gabedit (1.2.0-0dl0.20040828+1) unstable; urgency=low * Initial Release. -- Daniel Leidert (dale) Thu, 2 Sep 2004 23:12:54 +0200 debian/gabedit.manpages0000644000000000000000000000002110500571255012273 0ustar debian/gabedit.1 debian/gabedit.10000644000000000000000000000300311146060574010647 0ustar .TH "GABEDIT" "1" "01/2009" "gabedit" "User Manual" .SH "NAME" gabedit \- graphical user interface (GUI) to computational chemistry packages .SH "SYNOPSIS" .B gabedit .RI [ filename ] .SH "DESCRIPTION" .PP .B gabedit is a graphical user interface (GUI) to computational chemistry (Ab Initio) packages like: GAMESS-US, Gaussian, Molcas, Molpro, MPQC, Q-Chem, that can help to generate keywords and options, molecule specifications and the input sections for even the most advanced calculation types. .PP Included is an advanced \(lqMolecule Builder\(rq to rapidly sketch in molecules and examine them in three dimensions. It can further display a variety calculation results (molecular orbitals; surfaces from the electron density, electrostatic potential, NMR shielding density; IR and Raman computed spectra; ...). Most major molecular file formats are supported. .PP Exporting of a variety of file formats, like Poyray, BMP, JPEG, PNG, PPM and PS, is available. Even a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes color-coded) can be automatically generated. .SH "OPTIONS" .PP There are no command line options to use. .SH "SEE ALSO" .PP .BR mpqc "(1)" .PP Documentation (manual and tutorials) is available online at the projects homepage at \fI\%http://gabedit.sourceforge.net\fR. .SH "AUTHORS" .TP \fBAbdul\-Rahman Allouche\fR <\&allouchear@users\.sourceforge\.net\&> Program author. .TP \fBDaniel Leidert\fR <\&daniel\.leidert@wgdd\.de\&> Man\-page author for the Debian system. debian/gabedit.examples0000644000000000000000000000005010632333625012323 0ustar utils/examples/*.gab utils/Others/gtkrc debian/gabedit.desktop0000644000000000000000000000034211034657267012172 0ustar [Desktop Entry] Name=Gabedit QC-GUI Comment=graphical user interface to computational chemistry packages Exec=gabedit Icon=gabedit Terminal=false Type=Application Categories=GTK;Education;Science;Chemistry; StartupNotify=true debian/compat0000644000000000000000000000000211763744461010401 0ustar 7 debian/upstream0000644000000000000000000000106211765202752010757 0ustar Name: Gabedit Homepage: https://sites.google.com/site/allouchear/Home/gabedit Contact: allouchear@users.sourceforge.net Reference: - Author: Abdul-Rahman Allouche Title: "Gabedit—A graphical user interface for computational chemistry softwares." Journal: J. Comp. Chem. Year: 2011 Volume: 32 Pages: 174-182 URL: onlinelibrary.wiley.com/doi/10.1002/jcc.21600/abstract eprint: http://onlinelibrary.wiley.com/doi/10.1002/jcc.21600/pdf DOI: 10.1002/jcc.21600 Screenshots: https://sites.google.com/site/allouchear/Home/gabedit/screenshots