File ghemical.spec of Package ghemical

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File ghemical.spec of Package ghemical (Revision 3ea7f6db531ff179db89bccb46e3f305)

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#
# spec file for package ghemical
#
# Copyright (c) 2012 Lars Vogdt
#
# All modifications and additions to the file contributed by third parties
# remain the property of their copyright owners, unless otherwise agreed
# upon. The license for this file, and modifications and additions to the
# file, is the same license as for the pristine package itself (unless the
# license for the pristine package is not an Open Source License, in which
# case the license is the MIT License). An "Open Source License" is a
# license that conforms to the Open Source Definition (Version 1.9)
# published by the Open Source Initiative.

# Please submit bugfixes or comments via http://bugs.opensuse.org/
#

Name:           ghemical
Summary:        The MM and QM calculations frontend
Version:        3.0.0
Release:        1
License:        GPL-3.0+
Group:          Productivity/Scientific/Chemistry
Url:            http://www.bioinformatics.org/ghemical/ghemical/index.html
Vendor:         openSUSE-Education
BuildRequires:  gtkglarea2-devel
BuildRequires:  gcc-fortran
BuildRequires:  gcc-c++
BuildRequires:  pkg-config
BuildRequires:  gtkglext-devel
BuildRequires:  glib2-devel
BuildRequires:  gtk2-devel
BuildRequires:  libglade2-devel
%if %suse_version >= 1100
BuildRequires:  libgthread-2_0-0
%endif
BuildRequires:  libghemical5-devel
BuildRequires:  liboglappth2-devel
BuildRequires:  libopenbabel-devel
BuildRequires:  f2c
BuildRequires:  glibc-devel
BuildRequires:  Mesa-devel
Source:         %{name}-%{version}.tar.bz2
Patch0:         ghemical-2.98_include.patch
Patch1:         ghemical-2.98_file_export.patch
BuildRoot:      %{_tmppath}/%{name}-%{version}-build

%description
Ghemical is a computational chemistry software package released under the 
GNU GPL.

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
%setup -q
%patch0 -p0
%patch1 -p0
find . -type d -name CVS -print0 | xargs -0 rm -rf {} \;

%build
%configure --enable-openbabel
make %{?jobs:-j%jobs}

%install
%makeinstall

%clean
rm -rf $RPM_BUILD_ROOT

%files
%defattr(-,root,root)
%_bindir/ghemical
%_datadir/%{name}

%changelog

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File ghemical.spec of Package ghemical (Revision 3ea7f6db531ff179db89bccb46e3f305)

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