Dmitry Roshchin
7d2303a7a8
OBS-URL: https://build.opensuse.org/package/show/science/lammps?expand=0&rev=86
297 lines
9.1 KiB
RPMSpec
297 lines
9.1 KiB
RPMSpec
#
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# spec file for package lammps
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#
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# Copyright (c) 2025 SUSE LLC
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# Copyright (c) 2017-2020 Christoph Junghans
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#
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# All modifications and additions to the file contributed by third parties
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# remain the property of their copyright owners, unless otherwise agreed
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# upon. The license for this file, and modifications and additions to the
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# file, is the same license as for the pristine package itself (unless the
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# license for the pristine package is not an Open Source License, in which
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# case the license is the MIT License). An "Open Source License" is a
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# license that conforms to the Open Source Definition (Version 1.9)
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# published by the Open Source Initiative.
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# Please submit bugfixes or comments via https://bugs.opensuse.org/
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#
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# kokkos >= 4.3.01 required
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%bcond_with kokkos
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%bcond_without test
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%ifarch %ix86
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# Missing openmpi-macros-devel on i586
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%bcond_with mpi
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%else
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%bcond_without mpi
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%endif
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%define shlib lib%{name}0
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%define pythons python3
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%define __builder ninja
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%define uversion stable_29Aug2024_update2
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Name: lammps
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Version: 20240829.02
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Release: 0
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Summary: Molecular Dynamics Simulator
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License: GPL-2.0-only AND GPL-3.0-or-later
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Group: Productivity/Scientific/Chemistry
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URL: https://lammps.sandia.gov
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Source0: https://github.com/lammps/lammps/archive/refs/tags/%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
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# PATCH-FEATURE-OPENSUSE lammps-allow-system-gtest.patch badshah400@gmail.com -- Look for system installed gtest/gmock before trying to download
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Patch0: lammps-allow-system-gtest.patch
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BuildRequires: clang
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BuildRequires: cmake
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BuildRequires: fdupes
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BuildRequires: gcc-c++
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BuildRequires: gcc-fortran
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BuildRequires: gzip
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BuildRequires: kim-api-devel >= 2.1
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BuildRequires: python3-build
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BuildRequires: python3-pip
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BuildRequires: python3-setuptools
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BuildRequires: python3-wheel
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BuildRequires: voro++-devel
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BuildRequires: pkgconfig(OpenCL)
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BuildRequires: pkgconfig(OpenCL-CLHPP)
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BuildRequires: pkgconfig(OpenCL-Headers)
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BuildRequires: pkgconfig(clBLAS)
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BuildRequires: pkgconfig(fftw3)
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BuildRequires: pkgconfig(gsl)
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BuildRequires: pkgconfig(lapack)
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BuildRequires: pkgconfig(libjpeg)
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BuildRequires: pkgconfig(libpng)
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BuildRequires: pkgconfig(libzstd)
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BuildRequires: pkgconfig(ocl-icd)
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BuildRequires: pkgconfig(python3)
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BuildRequires: pkgconfig(readline)
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BuildRequires: pkgconfig(tbb)
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BuildRequires: pkgconfig(yaml-0.1)
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BuildRequires: pkgconfig(zlib)
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Requires: %{name}-data
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%if "%{?__builder}" == "ninja"
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BuildRequires: ninja
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%endif
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%if %{with kokkos}
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BuildRequires: kokkos-devel >= 3.2
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%endif
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%if %{with mpi}
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BuildRequires: openmpi-macros-devel
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%endif
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%if %{with test}
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BuildRequires: kim-api-examples
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BuildRequires: valgrind
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BuildRequires: pkgconfig(gmock)
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BuildRequires: pkgconfig(gmock_main)
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BuildRequires: pkgconfig(gtest)
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BuildRequires: pkgconfig(gtest_main)
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%endif
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%description
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LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
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Atomic/Molecular Massively Parallel Simulator.
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LAMMPS has potentials for soft materials (biomolecules, polymers) and
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solid-state materials (metals, semiconductors) and coarse-grained or
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mesoscopic systems. It can be used to model atoms or, more generically, as a
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parallel particle simulator at the atomic, meso, or continuum scale.
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LAMMPS runs on single processors or in parallel using message-passing
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techniques and a spatial-decomposition of the simulation domain. The code is
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designed to be easy to modify or extend with new functionality.
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%package -n %{shlib}
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Summary: A molecular dynamics simulator library
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Group: System/Libraries
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%description -n liblammps0
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LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
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Atomic/Molecular Massively Parallel Simulator.
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LAMMPS has potentials for soft materials (biomolecules, polymers) and
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solid-state materials (metals, semiconductors) and coarse-grained or
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mesoscopic systems. It can be used to model atoms or, more generically, as a
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parallel particle simulator at the atomic, meso, or continuum scale.
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LAMMPS runs on single processors or in parallel using message-passing
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techniques and a spatial-decomposition of the simulation domain. The code is
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designed to be easy to modify or extend with new functionality.
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This package contains the library of LAMMPS package.
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%package devel
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Summary: Development headers and libraries for LAMMPS
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Group: Development/Libraries/C and C++
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Requires: %{name} = %{version}
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Requires: %{shlib} = %{version}
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%description devel
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LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
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Atomic/Molecular Massively Parallel Simulator.
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LAMMPS has potentials for soft materials (biomolecules, polymers) and
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solid-state materials (metals, semiconductors) and coarse-grained or
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mesoscopic systems. It can be used to model atoms or, more generically, as a
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parallel particle simulator at the atomic, meso, or continuum scale.
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LAMMPS runs on single processors or in parallel using message-passing
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techniques and a spatial-decomposition of the simulation domain. The code is
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designed to be easy to modify or extend with new functionality.
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This package contains development headers and libraries for LAMMPS.
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%package -n %{pythons}-%{name}
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Summary: LAMMPS python module
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Group: Development/Languages/Python
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Requires: %{shlib} = %{version}
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BuildArch: noarch
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# File conflict, old package contained python3 module
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Conflicts: python-%{name} <= %{version}
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Provides: python-%{name}:%{python3_sitearch}/%{name}.py
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%description -n %{pythons}-%{name}
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LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
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Atomic/Molecular Massively Parallel Simulator.
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LAMMPS has potentials for soft materials (biomolecules, polymers) and
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solid-state materials (metals, semiconductors) and coarse-grained or
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mesoscopic systems. It can be used to model atoms or, more generically, as a
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parallel particle simulator at the atomic, meso, or continuum scale.
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LAMMPS runs on single processors or in parallel using message-passing
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techniques and a spatial-decomposition of the simulation domain. The code is
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designed to be easy to modify or extend with new functionality.
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This subpackage contains LAMMPS's Python module.
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%package data
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Summary: LAMMPS data
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Group: Productivity/Scientific/Chemistry
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BuildArch: noarch
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%description data
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LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale
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Atomic/Molecular Massively Parallel Simulator.
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LAMMPS has potentials for soft materials (biomolecules, polymers) and
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solid-state materials (metals, semiconductors) and coarse-grained or
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mesoscopic systems. It can be used to model atoms or, more generically, as a
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parallel particle simulator at the atomic, meso, or continuum scale.
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LAMMPS runs on single processors or in parallel using message-passing
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techniques and a spatial-decomposition of the simulation domain. The code is
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designed to be easy to modify or extend with new functionality.
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This subpackage contains LAMMPS's potential files
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%prep
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%autosetup -p1 -n %{name}-%{uversion}
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%build
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%if %{with mpi}
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%setup_openmpi
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%endif
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pushd cmake
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%cmake \
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-DCMAKE_INSTALL_SYSCONFDIR=%{_sysconfdir} \
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-DCMAKE_TUNE_FLAGS='%{?tune_flags}' \
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-DBUILD_TOOLS=ON \
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-DBUILD_LAMMPS_SHELL=$(pkg-config readline && echo ON) \
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-DBUILD_MPI=%{?with_mpi:ON}%{!?with_mpi:OFF} \
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-DBUILD_OMP=ON \
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-DDOWNLOAD_POTENTIALS=OFF \
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-DENABLE_TESTING:BOOL=%{?with_test:ON}%{!?with_test:OFF} \
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-DEXTERNAL_GTEST:BOOL=ON \
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-DFFT=FFTW3 \
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-DGPU_API=OpenCL \
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-DPKG_COMPRESS=ON \
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-DPKG_EXTRA-MOLECULE=ON \
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-DPKG_GPU=ON \
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-DPKG_KIM=ON \
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-DPKG_KSPACE=OFF \
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-DPKG_LEPTON=ON \
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-DPKG_MANYBODY=ON \
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-DPKG_MOLECULE=ON \
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-DPKG_PHONON=OFF \
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-DPKG_PYTHON=ON \
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-DPKG_VORONOI=ON \
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-DPYTHON_EXECUTABLE=%{_bindir}/python%{python3_version} \
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-DUSE_STATIC_OPENCL_LOADER=OFF \
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-DUSE_SPGLIB:BOOL=OFF \
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%{?with_kokkos:-DPKG_KOKKOS=ON -DEXTERNAL_KOKKOS=ON} \
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%{nil}
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%cmake_build
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popd
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cd python
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%pyproject_wheel
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%install
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pushd cmake
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%cmake_install
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popd
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pushd python
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%pyproject_install
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popd
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%fdupes %{buildroot}%{_datadir}/%{name}/
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%fdupes %{buildroot}%{python3_sitelib}/%{name}/
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%if %{with test}
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%check
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%if %{with mpi}
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%setup_openmpi
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%endif
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pushd cmake
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# Do not cause failing tests on non-x86_64 archs to abort builds
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# as these are due to minor numerical tolerance differences which
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# upstream does not intend to fix. See, for instance,
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# * https://github.com/lammps/lammps/issues/2383
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# * https://github.com/lammps/lammps/issues/2978
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%ifnarch x86_64
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%ctest || true
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%else
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%ctest
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%endif
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popd
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%endif
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%ldconfig_scriptlets -n %{shlib}
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%files
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%doc README
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%license LICENSE
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%{_bindir}/l{mp,ammps}*
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%{_mandir}/man1/lmp.1%{?ext_man}
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%{_bindir}/msi2lmp
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%{_mandir}/man1/msi2lmp.1%{?ext_man}
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%{_bindir}/binary2txt
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%{_bindir}/chain.x
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%{_bindir}/micelle2d.x
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%{_bindir}/phana
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%{_bindir}/stl_bin2txt
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%files -n %{shlib}
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%{_libdir}/liblammps.so.*
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%files devel
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%license LICENSE
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%{_includedir}/%{name}
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%{_libdir}/liblammps.so
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%{_libdir}/pkgconfig/liblammps.pc
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%{_libdir}/cmake/LAMMPS
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%files data
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%license LICENSE
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%{_datadir}/%{name}
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%config %{_sysconfdir}/profile.d/lammps.*
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%files -n %{pythons}-%{name}
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%{python3_sitelib}/%{name}/
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%{python3_sitelib}/%{name}-*.*-info
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%changelog
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