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File isaacs.spec of Package ISAACS

#
# spec file for package isaacs
#
# Copyright (c) 2012 SUSE LINUX Products GmbH, Nuernberg, Germany.
#
# 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:           isaacs
Version:        2.3 
Release:        0
Summary:        Interactive Structure Analysis of Amorphous and Crystalline Systems
License:        GPL-3.0
Group:          Productivity/Scientific/Physics
Url:            http://isaacs.sourceforge.net/
Source0:        %name-%version.tar.bz2
BuildRoot:      %{_tmppath}/%{name}-%{version}-build

BuildRequires:  cairo-devel
BuildRequires:  desktop-file-utils
BuildRequires:  gcc
BuildRequires:  gtk2-devel
BuildRequires:  libxml2-devel

# For Suse-based linux
%if 0%{?suse_version}
BuildRequires:  fdupes
BuildRequires:  gcc-fortran
BuildRequires:  update-desktop-files
%endif

# For RedHat-based linux
%if 0%{?fedora_version} || 0%{?rhel_version} || 0%{?centos_version}
BuildRequires:  gcc-gfortran
%endif

# For Mandriva linux
%if 0%{?mandriva_version}
BuildRequires:  gcc-gfortran
%endif

Requires:       cairo
Requires:       desktop-file-utils
Requires:       gtk2

Provides:       isaacs = %{version}-%{release}

%description
Interactive Structure Analysis of Amorphous and Crystalline Systems
I.S.A.A.C.S.  is a computer program dedicated to the study of the
structural properties of 3D models of materials (liquid, glass,
crystal) and isolated molecules generated using computer simulations.

A wide number of calculations are available:
   *  Radial Distribution Functions RDF (x-ray and neutron)
          o Neutrons and X-rays total RDFs
          o Partial RDFs
          o Bathia-Thornton RDFs [a]

* Simulation of neutron and X-ray scattering Structure Factors
          o Total structure factors S(q)
          o Partial S(q):
                + Faber-Ziman [b] partial S(q)
                + Ashcroft-Langreth [c, d, e] partial S(q)
                + Bathia-Thornton [f] partial S(q)

* Bond properties
          o Coordination numbers
          o Structural environments distribution
          o Bond lengths distribution for the first coordination sphere

* Angles distribution
          o Bond angles distribution
          o Diehdral angles distribution

* Ring statistics analysis
          o Choice on the chemical species used to initiate the search.
          o Possibilty to look only for ABAB rings.
          o Choice on the nature of the rings to look for:
                + All closed paths in the box
                + King's rings [g, h]
                + Guttman's rings [i]
                + Primitive rings [j, k, l].
                + Strong rings [k].

* Spherical harmonics as local order parameter
          o Average for each chemical species
          o Average for a user-specified structural environment

* Bond valence
          o Average for each chemical species
          o Average for a user-specified structural environment

* Mean Square Displacement MSD
          o Atomic species MSD
          o Directional MSD (x, y, z, xy, xz, yz)
          o Drift of the center of mass

a
    P. Salmon.
    J. Non-Cryst. Solids.., 353:2959-2974, (2007). 
b
    T. E. Faber and Ziman J. M.
    Phil. Mag., 11(109):153-173 (1965). 
c
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 156(3):685-692 (1967). 
d
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 159(3):500-510 (1967). 
e
    N. W. Ashcroft and D. C. Langreth.
    Phys. Rev., 166(3):934 (1968). 
f
    A. B. Bhatia and D. E. Thornton.
    Phys. Rev. B, 2(8):3004-3012 (1970). 
g
    S. V. King.
    Nature, 213:1112 (1967). 
h
    D. S. Franzblau.
    Phys. Rev. B, 44(10):4925-4930 (1991). 
i
    L. Guttman.
    J. Non-Cryst. Solids., 116:145-147 (1990). 
j
    K. Goetzke and H. J. Klein.
    J. Non-Cryst. Solids., 127:215-220 (1991). 
k
    X. Yuan and A. N. Cormack.
    Comp. Mat. Sci., 24:343-360 (2002). 
l
    F. Wooten.
    Acta Cryst. A, 58(4):346-351 (2002).

%prep
%setup -q

%build
%configure
make

%install
%makeinstall
%if 0%{suse_version}
%fdupes -s %{buildroot}%{_prefix}
%__mv %{buildroot}%{_datadir}/%{name}/%{name}.desktop \
      %{buildroot}%{_datadir}/applications/%{name}.desktop
%suse_update_desktop_file %{name} Education Science
%endif

%clean
rm -rf $RPM_BUILD_ROOT

%files
%defattr(-,root,root,-)
%doc
%{_bindir}/isaacs
%{_datadir}/doc/isaacs/
%{_datadir}/isaacs/
%{_datadir}/bash-completion
%{_datadir}/bash-completion/isaacs
%{_datadir}/applications/%{name}.desktop
%{_sysconfdir}/bash_completion.d
%config %{_sysconfdir}/bash_completion.d/isaacs

%changelog

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