path: root/lammps.spec

%global blaslib openblas
%global blasvar o
%global cmake_blas_flags -DBLAS_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so -DLAPACK_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so

Name:           lammps
Version:        20241119
Release:        1%{?dist}
Summary:        Molecular Dynamics Simulator
License:        GPL-2.0-only
Url:            https://www.lammps.org/
Source0:        lammps-patch_19Nov2024.tar.gz
Source1:        googletest-1.12.1.tar.gz
Source2:        yaml-0.2.5.tar.gz
Source3:        opencl-loader-2024.05.09.tar.gz
Source4:        spglib-1.11.2.1.tar.gz
Source5:        heffte-2.4.0.tar.gz

Patch0:         0-lammps-change-cmake-download.patch

BuildRequires:  environment-modules
BuildRequires:  fftw-devel
BuildRequires:  gcc-c++
BuildRequires:  gcc-fortran
BuildRequires:  libpng-devel
BuildRequires:  libjpeg-devel
%ifnarch %ix86
BuildRequires:  openmpi-devel
BuildRequires:  python3-mpi4py-openmpi
BuildRequires:  python3-mpi4py-mpich
%endif
BuildRequires:  mpich-devel
BuildRequires:  python3-devel
BuildRequires:  python3-numpy
BuildRequires:  fftw3-devel
BuildRequires:  zlib-devel
BuildRequires:  gsl-devel
BuildRequires:  voro++-devel
BuildRequires:  %{blaslib}-devel
BuildRequires:  hdf5-devel
BuildRequires:  kim-api-devel
BuildRequires:  kim-api-examples
BuildRequires:  cmake3 >= 3.16
BuildRequires:  ocl-icd-devel
BuildRequires:  opencl-headers
BuildRequires:  tbb-devel
BuildRequires:  readline-devel

Requires:       %{name}-data

%global lammps_desc \
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.


%description
%{lammps_desc}

%ifnarch %ix86
%global with_openmpi 1
%package openmpi
Summary:        LAMMPS Open MPI binaries and libraries
Requires:       openmpi
Requires:       %{name}-data

%description openmpi
%{lammps_desc}

This package contains LAMMPS Open MPI binaries and libraries
%endif

%package mpich
Summary:        LAMMPS MPICH binaries and libraries
Requires:       mpich
Requires:       %{name}-data

%description mpich
%{lammps_desc}

This package contains LAMMPS MPICH binaries and libraries

%package -n python3-%{name}
Summary:        LAMMPS Python interface
Requires:       python3
Requires:       python3-numpy
Requires:       %{name}%{?_isa} = %{version}-%{release}
%{?python_provide:%python_provide python3-%{name}}

%description -n python3-%{name}
%{lammps_desc}

This package contains LAMMPS Python interface

%package headers
Summary:        Development headers for LAMMPS

%description headers
%{lammps_desc}

This package contains development headers for LAMMPS.

%package devel
Summary:        Development libraries for LAMMPS
Requires:       %{name}%{?_isa} = %{version}-%{release}
Requires:       %{name}-headers%{?_isa} = %{version}-%{release}

%description devel
%{lammps_desc}

This package contains development libraries for serial LAMMPS.

%package mpich-devel
Summary:        Development libraries for MPICH LAMMPS
Requires:       %{name}-mpich%{?_isa} = %{version}-%{release}
Requires:       %{name}-headers%{?_isa} = %{version}-%{release}

%description mpich-devel
%{lammps_desc}

This package contains development headers and libraries for MPICH LAMMPS.

%ifnarch %ix86
%package openmpi-devel
Summary:        Development libraries for Open MPI LAMMPS
Requires:       %{name}-openmpi%{?_isa} = %{version}-%{release}
Requires:       %{name}-headers%{?_isa} = %{version}-%{release}

%description openmpi-devel
%{lammps_desc}

This package contains development libraries for Open MPI LAMMPS.
%endif

%package data
Summary:        Data files for LAMMPS
BuildArch:      noarch

%description data
%{lammps_desc}

This package contains data files for LAMMPS.

BuildRequires:  python3-setuptools >= 42
BuildRequires:  python3-wheel
BuildRequires:  python3-build

%prep
%autosetup -p1 -n lammps-patch_19Nov2024
cp %{SOURCE5} cmake/

%build
set +e
. /etc/profile.d/modules.sh
set -e

for mpi in '' mpich %{?with_openmpi:openmpi} ; do
  test -n "${mpi}" && module load mpi/${mpi}-%{_arch}
  if [ -z "$mpi" ]; then
    mkdir build && cd build
  else
    mkdir build-${mpi} && cd build-${mpi}
  fi
  #python wrapper isn't mpi specific
  %{cmake3} ../cmake \
  -C ../cmake/presets/all_on.cmake \
  -C ../cmake/presets/nolib.cmake \
  %{cmake_blas_flags} \
  -DCMAKE_TUNE_FLAGS='' \
  -DCMAKE_CUSTOM_LINKER="default" \
  -DPKG_PYTHON=ON \
  -DPKG_VORONOI=ON \
  -DPKG_ATC=ON \
  -DPKG_H5MD=ON \
  -DPKG_KIM=ON \
  -DENABLE_TESTING=ON \
  -DGTEST_URL=file://%{S:1} \
  -DYAML_URL=file://%{S:2} \
  -DOPENCL_LOADER_URL=file://%{S:3} \
  -DSPGLIB_URL=file://%{S:4} \
  -DDOWNLOAD_POTENTIALS=OFF \
  -DPYTHON_INSTDIR=%{python3_sitelib} \
  -DCMAKE_INSTALL_SYSCONFDIR=/etc \
  -DPKG_GPU=ON -DGPU_API=OpenCL \
  -DBUILD_OMP=ON \
  -DFFT=FFTW3 \
%ifnarch x86_64 %x86
  -DPKG_INTEL=OFF \
%endif
    -DCMAKE_INSTALL_BINDIR=${MPI_BIN:-%{_bindir}} -DCMAKE_INSTALL_LIBDIR=${MPI_LIB:-%{_libdir}} -DLAMMPS_MACHINE="${MPI_SUFFIX#_}" -DLAMMPS_LIB_SUFFIX="${MPI_SUFFIX#_}" -DCMAKE_INSTALL_MANDIR=${MPI_MAN:-%{_mandir}} \
    ${mpi:+-DBUILD_MPI=ON -DFFT_USE_HEFFTE=ON -DCMAKE_EXE_LINKER_FLAGS="%{__global_ldflags} -Wl,-rpath -Wl,${MPI_LIB} -Wl,--enable-new-dtags" -DCMAKE_SHARED_LINKER_FLAGS="%{__global_ldflags} -Wl,-rpath -Wl,${MPI_LIB} -Wl,--enable-new-dtags" $(test "$mpi" != openmpi || echo "-DMPIEXEC_PREFLAGS=--oversubscribe") } \
    $(test -z "${mpi}" && echo -DBUILD_MPI=OFF -DBUILD_LAMMPS_SHELL=ON -DBUILD_TOOLS=ON)
    cmake --build . -j8
  test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
  cd ..
done

cd python
%py3_build

%install
set +e
. /etc/profile.d/modules.sh
set -e

for mpi in '' mpich %{?with_openmpi:openmpi} ; do
  if [ -z "$mpi" ]; then
    %make_install -C build
  else
    %make_install -C build-${mpi}
  fi
done

cd python
%py3_install

%check
 
%global testargs --label-exclude unstable --exclude-regex '\(SimpleCommands\|Variables\|ComputeGlobal\|MolPairStyle:coul_slater_long\|AtomicPairStyle:meam_spline\|FixTimestep:.*\|.*tip4p.*\)'
 
%ifnarch %ix86
%global testargs --label-exclude unstable --exclude-regex '\(SimpleCommands\|Variables\|ComputeGlobal\|MolPairStyle:coul_slater_long\|AtomicPairStyle:meam_spline\|FixTimestep:.*\|.*tip4p.*\|Groups\|AtomicPairStyle:lj_cut_sphere\|AtomicPairStyle:lj_expand_sphere\|AtomicPairStyle:meam_ms\|AtomicPairStyle:pedone\|DihedralStyle:cosine_squared_restricted\|BondStyle:harmonic_restrain\)'
%endif
 
%ifarch s390x
%global testargs --label-exclude unstable --exclude-regex '\(SimpleCommands\|Variables\|ComputeGlobal\|MolPairStyle:coul_slater_long\|AtomicPairStyle:meam_spline\|FixTimestep:.*\|.*tip4p.*\|LibraryMPI\|MPILoadBalancing\|FileOperations\|Groups\|SetProperty\|AtomicPairStyle:lj_cut_sphere\|AtomicPairStyle:lj_expand_sphere\|AtomicPairStyle:meam_ms\|AtomicPairStyle:pedone\|DihedralStyle:cosine_squared_restricted\|BondStyle:harmonic_restrain\|TestPairList\)'
%endif
 
set +e
. /etc/profile.d/modules.sh
set -e
 
for mpi in '' mpich %{?with_openmpi:openmpi}; do
  old_PYTHONPATH="${PYTHONPATH}"
  test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
  if [ -z "$mpi" ]; then
    cd build
    ctest %{?testargs} || true
  else
    cd build-${mpi}
    ctest %{?testargs} || true
  fi
  cd ..
  test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} && export PYTHONPATH="${old_PYTHONPATH}"
done

%ldconfig_scriptlets

%files
%doc README
%license LICENSE
%{_bindir}/lmp
%{_mandir}/man1/lmp.*
%{_libdir}/liblammps.so.*
%{_bindir}/msi2lmp
%{_mandir}/man1/msi2lmp.*
%{_bindir}/binary2txt
%{_bindir}/chain.x
%{_bindir}/micelle2d.x
%{_bindir}/stl_bin2txt
%{_bindir}/phana

%exclude %{_builddir}/lammps-patch_19Nov2024/build/phana_build/spglib_build_ext/include/spglib.h
%exclude %{_builddir}/lammps-patch_19Nov2024/build/phana_build/spglib_build_ext/lib/libsymspg.a
 
%files devel
%{_libdir}/liblammps.so
%{_libdir}/pkgconfig/liblammps.pc
%{_libdir}/cmake/LAMMPS
 
%ifnarch %ix86
%files openmpi-devel
%{_libdir}/openmpi*/lib/liblammps_openmpi.so
%{_libdir}/openmpi*/lib/pkgconfig/liblammps_openmpi.pc
%{_libdir}/openmpi*/lib/cmake/LAMMPS
%endif
 
%files mpich-devel
%{_libdir}/mpich*/lib/liblammps_mpich.so
%{_libdir}/mpich*/lib/pkgconfig/liblammps_mpich.pc
%{_libdir}/mpich*/lib/cmake/LAMMPS
 
%files -n python3-%{name}
%{python3_sitelib}/lammps
%{python3_sitelib}/lammps-*.egg-info
 
%files headers
%license LICENSE
%{_includedir}/%{name}/
 
%ifnarch %ix86
%files openmpi
%license LICENSE
%{_libdir}/openmpi*/bin/lmp_openmpi
%{_mandir}/openmpi*/man1/lmp_openmpi.*
%{_libdir}/openmpi*/lib/liblammps_openmpi.so.*
%endif
 
%files mpich
%license LICENSE
%{_libdir}/mpich*/bin/lmp_mpich
%{_mandir}/mpich*/man1/lmp_mpich.*
%{_libdir}/mpich*/lib/liblammps_mpich.so.*
 
%files data
%license LICENSE
%{_datadir}/%{name}
%config %{_sysconfdir}/profile.d/lammps.*

%changelog
* Tue Dec 26 2024 zhtianyu <zhangtianyu@iscas.ac.cn> - 20241119-1
- Package init