Name: ghemical Summary: Molecular mechanics and quantum mechanics front end for GNOME Version: 3.0.0 Release: 19%{?dist} License: GPLv2+ URL: http://www.bioinformatics.org/ghemical/ghemical/index.html Source0: http://www.bioinformatics.org/ghemical/download/current/%{name}-%{version}.tar.gz # From Debian: # https://sources.debian.org/data/main/g/ghemical/3.0.0-4/debian/patches/fix_clang_ftbfs.patch Patch0: %{name}-3.0.0-gcc9-friend.patch Patch1: %{name}-porting_to_openbabel3.patch # generated by using ImageMagick convert: # for size in 16 32 48 128 ; # do convert -resize ${size}x${size} -gravity center -background none \ # -extent ${size}x${size} ghemical-3.0.0/src/res_gtk/ghemical.png \ # ghemical-${size}x${size}.png ; # done Source11: %{name}-16x16.png Source12: %{name}-32x32.png Source13: %{name}-48x48.png Source14: %{name}-128x128.png BuildRequires: gcc-c++ BuildRequires: autoconf automake BuildRequires: libtool BuildRequires: make BuildRequires: desktop-file-utils BuildRequires: glib2-devel BuildRequires: gtkglext-devel BuildRequires: intltool BuildRequires: libbonoboui-devel BuildRequires: libghemical-devel >= 2.99.1 BuildRequires: libglade2-devel >= 2.4.0 BuildRequires: mesa-libGL-devel BuildRequires: mesa-libGLU-devel BuildRequires: mopac7-devel >= 1.14 BuildRequires: mpqc-devel BuildRequires: liboglappth-devel >= 0.98 BuildRequires: pkgconfig(openbabel-3) Requires: libghemical >= 2.99.1 Requires: hicolor-icon-theme Requires: xorg-x11-fonts-ISO8859-1-100dpi %description Ghemical is a computational chemistry application. Ghemical is written in C++. It has a graphical user interface (in fact, a couple of them), and it supports both quantum-mechanics (semi-empirical and ab initio) models and molecular mechanics models (there is an experimental Tripos 5.2-like force field for organic molecules). Also a tool for reduced protein models is included. Geometry optimization, molecular dynamics and a large set of visualization tools are currently available. %prep %autosetup -p1 autoreconf -ivf # fixup character set iconv -f iso8859-1 -t utf-8 AUTHORS > AUTHORS.conv && \ touch -r AUTHORS AUTHORS.conv && \ mv -f AUTHORS.conv AUTHORS #help : use default xdg-open perl -pi -e "s|mozilla|xdg-open|" src/gtk_app.cpp cat >%{name}.desktop << EOF [Desktop Entry] Name=%{name} Comment=Molecular mechanics and quantum mechanics front-end for GNOME Exec=%{_bindir}/%{name} Icon=%{name} Terminal=false Type=Application StartupNotify=true Categories=GNOME;GTK;Education;Science;Chemistry;Physics; Version=1.0 EOF %build %configure --enable-threads --enable-openbabel \ OPENBABEL_CFLAGS="`pkg-config --cflags openbabel-3`" \ OPENBABEL_LIBS="`pkg-config --libs openbabel-3`" %make_build %install %make_install install -D -p -m 644 %{SOURCE11} %{buildroot}%{_datadir}/icons/hicolor/16x16/apps/%{name}.png install -D -p -m 644 %{SOURCE12} %{buildroot}%{_datadir}/icons/hicolor/32x32/apps/%{name}.png install -D -p -m 644 %{SOURCE13} %{buildroot}%{_datadir}/icons/hicolor/48x48/apps/%{name}.png install -D -p -m 644 %{SOURCE14} %{buildroot}%{_datadir}/icons/hicolor/128x128/apps/%{name}.png desktop-file-install %{name}.desktop --dir=%{buildroot}%{_datadir}/applications %find_lang %{name} %files -f %{name}.lang %doc AUTHORS ChangeLog TODO COPYING %{_bindir}/%{name} %{_datadir}/%{name}/ %{_datadir}/icons/hicolor/*/apps/%{name}.png %{_datadir}/applications/%{name}.desktop %changelog * Thu Jan 20 2022 Fedora Release Engineering - 3.0.0-19 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Sat Nov 06 2021 Antonio Trande - 3.0.0-18 - Porting to openbabel3 * Thu Jul 22 2021 Fedora Release Engineering - 3.0.0-17 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jan 26 2021 Fedora Release Engineering - 3.0.0-16 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Sat Aug 01 2020 Fedora Release Engineering - 3.0.0-15 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Mon Jul 27 2020 Fedora Release Engineering - 3.0.0-14 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Jan 28 2020 Fedora Release Engineering - 3.0.0-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Thu Jul 25 2019 Fedora Release Engineering - 3.0.0-12 - Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild * Sat Feb 2 2019 Mamoru TASAKA - 3.0.0-11 - Fix FTBFS with gcc9 wrt friend declaration * Thu Jan 31 2019 Fedora Release Engineering - 3.0.0-11 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Fri Jul 13 2018 Fedora Release Engineering - 3.0.0-10 - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Fri May 4 2018 Mamoru TASAKA - 3.0.0-9 - Regenerate icons, specify the origins of icons, correct size (ref: 1469386) * Wed Feb 07 2018 Fedora Release Engineering - 3.0.0-8 - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Thu Jan 11 2018 Igor Gnatenko - 3.0.0-7 - Remove obsolete scriptlets * Wed Aug 02 2017 Fedora Release Engineering - 3.0.0-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Wed Jul 26 2017 Fedora Release Engineering - 3.0.0-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Mon May 15 2017 Fedora Release Engineering - 3.0.0-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild * Fri Feb 10 2017 Fedora Release Engineering - 3.0.0-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Fri Oct 14 2016 Dominik Mierzejewski - 3.0.0-2 - rebuild for openbabel-2.4.1 * Fri May 6 2016 Mamoru TASAKA - 3.0.0-1 - 3.0.0 * Sat Feb 20 2016 Dominik Mierzejewski - 2.99.2-31 - Rebuild for openbabel * Wed Feb 03 2016 Fedora Release Engineering - 2.99.2-30 - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Wed Jun 17 2015 Fedora Release Engineering - 2.99.2-29 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Sat May 02 2015 Kalev Lember - 2.99.2-28 - Rebuilt for GCC 5 C++11 ABI change * Wed Feb 25 2015 Dominik Mierzejewski - 2.99.2-27 - rebuilt for openbabel-2.3.90 * Sat Aug 16 2014 Fedora Release Engineering - 2.99.2-26 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Sat Jun 07 2014 Fedora Release Engineering - 2.99.2-25 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Sat Aug 03 2013 Fedora Release Engineering - 2.99.2-24 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild * Wed Feb 13 2013 Fedora Release Engineering - 2.99.2-23 - Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild * Thu Jul 19 2012 Fedora Release Engineering - 2.99.2-22 - Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild * Tue Feb 28 2012 Fedora Release Engineering - 2.99.2-21 - Rebuilt for c++ ABI breakage * Fri Jan 13 2012 Fedora Release Engineering - 2.99.2-20 - Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild * Tue Dec 06 2011 Adam Jackson - 2.99.2-19 - Rebuild for new libpng * Tue Feb 08 2011 Fedora Release Engineering - 2.99.2-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild * Tue Nov 30 2010 Dominik Mierzejewski 2.99.2-17 - rebuild for new openbabel * Wed Sep 01 2010 Carl Byington 2.99.2-16 - add requires xorg-x11-fonts-ISO8859-1-100dpi to get courier 12 font * Mon Jun 28 2010 Carl Byington 2.99.2-15 - bump version again for missing sources * Mon Jun 28 2010 Carl Byington 2.99.2-14 - bump version for missing sources * Mon Jun 21 2010 Carl Byington 2.99.2-13 - Fedora review cleanup * Sat Jun 19 2010 Carl Byington 2.99.2-12 - Fedora review issues: - utf-8 AUTHORS * Tue Apr 20 2010 Carl Byington 2.99.2-11 - Switch to pkg-config for liboglappth libs * Thu Apr 08 2010 Carl Byington 2.99.2-10 - remove sc_ libs since those are now pulled in by libghemical * Mon Apr 05 2010 Carl Byington 2.99.2-9 - changes for libghemical packaging changes * Sat Apr 03 2010 Carl Byington 2.99.2-8 - changes for libghemical packaging changes - fix spelling warning - use find_lang macro * Sat Jan 09 2010 Carl Byington 2.99.2-7 - add COPYING license file to doc * Wed Dec 23 2009 Carl Byington 2.99.2-6 - install -p to preserve timestamps - trim changelog * Sat Dec 02 2009 Carl Byington 2.99.2-5 - remove unnecessary f2c requirement - don't install zero length NEWS README files * Wed Dec 02 2009 Carl Byington 2.99.2-4 - convert to fedora compatible spec file - remove bonobo and gamess options - trim changelog * Fri Oct 16 2009 Guillaume Bedot 2.99.2-3mdv2010.0 - Revision: 457863 - fix buildrequires - Add translations files - New release - fix buildrequires - New release - drop merged patch - update license