File SIRIUS.spec of Package SIRIUS

#
# spec file for package SIRIUS
#
# Copyright (c) 2024 SUSE LLC
#
# 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:	SIRIUS
Version:	0
Release:	0
%define         sover 1
Summary: Domain specific library for electronic structure calculations
# FIXME: Select a correct license from https://github.com/openSUSE/spec-cleaner#spdx-licenses
License:	BSD-3-Clause
URL:	https://github.com/electronic-structure/SIRIUS
Source:	_service

BuildRequires:	openmpi5-macros-devel
BuildRequires:	cmake
BuildRequires:	gcc-c++
BuildRequires:	gcc-fortran
BuildRequires:	gsl-devel
BuildRequires:	libxc-devel

BuildRequires:	cmake(pugixml)

BuildRequires:	pkgconfig(elpa)
BuildRequires:	eigen3-devel
BuildRequires:	hdf5-openmpi5-devel
BuildRequires:	spla-devel
BuildRequires:	SpFFT-devel
BuildRequires:	costa-devel
BuildRequires:	cmake(fmt) 

BuildRequires:	spglib_f08-devel

BuildRequires:	libopenblas_openmp-devel
BuildRequires:	blacs-openmpi5-devel
BuildRequires:	libscalapack2-openmpi5-devel
%openmpi_requires

%description
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is written in C++17 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.
%package -n libsirius-%sover
Summary:        Main libint library v2
Group:          System/Libraries

%description -n libsirius-%sover
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is written in C++17 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.

%package devel
Summary:        Development headers and libraries for sirius
Group:          Development/Libraries/C and C++
Requires:       eigen3-devel
Requires:       libsirius-%sover = %{version}

%description devel
SIRIUS is a domain specific library for electronic structure calculations. It implements pseudopotential plane wave (PP-PW) and full potential linearized augmented plane wave (FP-LAPW) methods and is designed for GPU acceleration of popular community codes such as Exciting, Elk and Quantum ESPRESSO. SIRIUS is written in C++17 with MPI, OpenMP and CUDA/ROCm programming models. SIRIUS is organised as a collection of classes that abstract away the different building blocks of DFT self-consistency cycle.
%prep

%setup -q -n %_sourcedir/%name-%version -T -D
%__mkdir -p %_builddir/%_sourcedir
%__ln -rs %_sourcedir/%name-%version %_builddir/%_sourcedir

%build
%setup_openmpi
export CXX=mpicxx CC=mpicc FC=mpif90
%cmake -DSIRIUS_USE_SCALAPACK=On -DSIRIUS_USE_ELPA=OFF -DSIRIUS_BUILD_APPS=Off \
-DSIRIUS_CREATE_FORTRAN_BINDINGS=ON \
-DSIRIUS_USE_PUGIXML=ON \
-DSIRIUS_USE_MEMORY_POOL=OFF \
-DCMAKE_INSTALL_PREFIX:PATH=%openmpi_prefix
%cmake_build

%install
%cmake_install


%files
%license LICENSE
%doc AUTHORS README.md
%files -n libsirius-%sover
%dir %openmpi_prefix
%openmpi_prefix/%{_lib}/libsirius.so
%openmpi_prefix/%{_lib}/libsirius_cxx.so

%dir %openmpi_prefix/%{_lib}
%dir %openmpi_prefix
%files devel
%dir %openmpi_prefix/%{_lib}
%dir %openmpi_prefix/include

%dir %openmpi_prefix/%{_lib}/cmake/
%openmpi_prefix/%{_lib}/cmake/sirius/
%openmpi_prefix/%{_lib}/cmake/sirius_cxx/
%openmpi_prefix/include/sirius
%changelog