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
# disable kokkos support until
# kokkos-4 is supported
# 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