File lammps.spec of Package lammps

#
# spec file for package lammps
#
# Copyright (c) 2022 SUSE LLC
# Copyright (c) 2017-2020 Christoph Junghans
#
# 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 https://bugs.opensuse.org/
#


Name:           lammps
Version:        20201029
Release:        0
%define         uversion patch_29Oct2020
Summary:        Molecular Dynamics Simulator
License:        GPL-2.0-only AND GPL-3.0-or-later
Group:          Productivity/Scientific/Chemistry
URL:            https://lammps.sandia.gov
Source0:        https://github.com/lammps/lammps/archive/%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
Source1:        https://github.com/google/googletest/archive/release-1.10.0.tar.gz
BuildRequires:  cmake
BuildRequires:  fftw3-devel
BuildRequires:  gcc-c++
BuildRequires:  gcc-fortran
BuildRequires:  gsl-devel
BuildRequires:  kim-api-devel >= 2.1
BuildRequires:  openmpi-macros-devel
BuildRequires:  readline-devel
# for testing
BuildRequires:  kim-api-examples
BuildRequires:  libjpeg-devel
BuildRequires:  libpng-devel
BuildRequires:  ocl-icd-devel
BuildRequires:  opencl-headers
BuildRequires:  python3-devel
BuildRequires:  voro++-devel
BuildRequires:  zlib-devel
%ifnarch ppc64 %ix86 %{arm}
%global         with_kokkos 1
BuildRequires:  kokkos-devel >= 3.2
%endif
Requires:       %{name}-data

%description
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for soft materials (biomolecules, polymers) and
solid-state materials (metals, semiconductors) and coarse-grained or
mesoscopic systems. It can be used to model atoms or, more generically, as a
parallel particle simulator at the atomic, meso, or continuum scale.

LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. The code is
designed to be easy to modify or extend with new functionality.

%package -n liblammps0
Summary:        LAMMPS library
Group:          System/Libraries

%description -n liblammps0
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for soft materials (biomolecules, polymers) and
solid-state materials (metals, semiconductors) and coarse-grained or
mesoscopic systems. It can be used to model atoms or, more generically, as a
parallel particle simulator at the atomic, meso, or continuum scale.

LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. The code is
designed to be easy to modify or extend with new functionality.

This package contains the library of LAMMPS package.

%package devel
Summary:        Development headers and libraries for LAMMPS
Group:          Development/Libraries/C and C++
Requires:       %{name} = %{version}
Requires:       liblammps0 = %{version}

%description devel
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for soft materials (biomolecules, polymers) and
solid-state materials (metals, semiconductors) and coarse-grained or
mesoscopic systems. It can be used to model atoms or, more generically, as a
parallel particle simulator at the atomic, meso, or continuum scale.

LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. The code is
designed to be easy to modify or extend with new functionality.

This package contains development headers and libraries for LAMMPS.

%package -n python3-%{name}
Summary:        LAMMPS python module
Group:          Development/Languages/Python
Requires:       liblammps0 = %{version}
# File conflict, old package contained python3 module
Conflicts:      python-%{name} <= %{version}
Provides:       python-%{name}:%{python3_sitearch}/%{name}.py

%description -n python3-%{name}
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for soft materials (biomolecules, polymers) and
solid-state materials (metals, semiconductors) and coarse-grained or
mesoscopic systems. It can be used to model atoms or, more generically, as a
parallel particle simulator at the atomic, meso, or continuum scale.

LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. The code is
designed to be easy to modify or extend with new functionality.

This subpackage contains LAMMPS's Python module.

%package data
Summary:        LAMMPS data
Group:          Productivity/Scientific/Chemistry
BuildArch:      noarch

%description data
LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
Atomic/Molecular Massively Parallel Simulator.

LAMMPS has potentials for soft materials (biomolecules, polymers) and
solid-state materials (metals, semiconductors) and coarse-grained or
mesoscopic systems. It can be used to model atoms or, more generically, as a
parallel particle simulator at the atomic, meso, or continuum scale.

LAMMPS runs on single processors or in parallel using message-passing
techniques and a spatial-decomposition of the simulation domain. The code is
designed to be easy to modify or extend with new functionality.

This subpackage contains LAMMPS's potential files

%prep
%setup -a 1 -q -n %{name}-%{uversion}

%build
%setup_openmpi

%{cmake} \
  -C ../cmake/presets/all_on.cmake \
  -C ../cmake/presets/nolib.cmake \
  -DCMAKE_TUNE_FLAGS='%{?tune_flags}' \
  -DBUILD_TOOLS=ON \
  -DBUILD_LAMMPS_SHELL=$(pkg-config readline && echo ON) \
  -DBUILD_OMP=ON \
  %{?with_kokkos:-DPKG_KOKKOS=ON -DEXTERNAL_KOKKOS=ON} \
  -DBUILD_MPI=ON \
  -DPKG_PYTHON=ON \
  -DPKG_KIM=ON \
  -DPKG_VORONOI=ON \
  -DPKG_GPU=ON -DGPU_API=OpenCL \
  -DFFT=FFTW3 \
  -DPYTHON_INSTDIR=%{python3_sitearch} \
  -DCMAKE_INSTALL_SYSCONFDIR=/etc \
%ifnarch x86_64 %ix86
  -DPKG_USER-INTEL=OFF \
%endif
  -DENABLE_TESTING=ON \
  -DGTEST_URL=%{S:1} \
  ../cmake
%cmake_build

%install
%cmake_install
rm -rf %{buildroot}%{_datadir}/{applications,icons}/

%check
%setup_openmpi

# https://github.com/lammps/lammps/issues/2383, inject -msse2 on %ix86 to make test pass
%ifarch %ix86
%ctest --exclude-regex 'AtomStyle|Fortran' || true
%ctest --tests-regex 'AtomStyle|Fortran' || true
%else
%ctest
%endif

%post -n liblammps0 -p /sbin/ldconfig
%postun -n liblammps0 -p /sbin/ldconfig

%files
%doc README
%license LICENSE
%{_bindir}/l{mp,ammps}*
%{_mandir}/man1/lmp.1.*
%{_bindir}/msi2lmp
%{_mandir}/man1/msi2lmp.1.*
%{_bindir}/binary2txt
%{_bindir}/chain.x

%files -n liblammps0
%{_libdir}/liblammps.so.*

%files devel
%license LICENSE
%{_includedir}/%{name}
%{_libdir}/liblammps.so
%{_libdir}/pkgconfig/liblammps.pc
%{_libdir}/cmake/LAMMPS

%files -n python3-%{name}
%{python3_sitearch}/%{name}.py

%files data
%license LICENSE
%{_datadir}/%{name}
%config %{_sysconfdir}/profile.d/lammps.*

%changelog
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