quantum-espresso/quantum-espresso.spec

#
# spec file
#
# Copyright (c) 2023 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/
#


%global flavor @BUILD_FLAVOR@%{nil}

%define pname quantum-espresso

%if 0%{?sle_version} >= 150200
%define DisOMPI1 ExclusiveArch:  do_not_build
%endif
%if !0%{?is_opensuse} && 0%{?sle_version:1} && 0%{?sle_version} < 150200
%define DisOMPI3 ExclusiveArch:  do_not_build
%endif

%if "%{flavor}" == ""
%define package_name %{pname}
ExclusiveArch:  do_not_build
%endif

%if "%{flavor}" != "" && !0%{?DisOMPI1:1} && !0%{?DisOMPI2:1} && !0%{?DisOMPI3:1}
ExclusiveArch:  x86_64
%endif

%if "%{flavor}" == "mvapich2"
%global mpi_flavor mvapich2
%endif

%if "%{flavor}" == "openmpi4"
%global mpi_flavor openmpi
%define mpi_vers 4
%{?DisOMPI4}
%endif

%if "%{flavor}" == "openmpi5"
%global mpi_flavor openmpi
%define mpi_vers 5
%{?DisOMPI5}
%endif

%{?mpi_flavor:%{bcond_without mpi}}%{!?mpi_flavor:%{bcond_with mpi}}
%{?with_mpi:%{!?mpi_flavor:error "No MPI family specified!"}}

%define mpi_ext %{?mpi_vers}

%if %{without mpi}
 %define my_prefix %_prefix
 %define my_bindir %_bindir
 %define my_libdir %_libdir
 %define my_incdir %_includedir
%else
 %define my_prefix %{_libdir}/mpi/gcc/%{mpi_flavor}%{?mpi_ext}
 %define my_bindir %{my_prefix}/bin
 %define my_libdir %{my_prefix}/%{_lib}
 %define my_suffix -%{mpi_flavor}%{?mpi_ext}
%endif

%if 0%{!?package_name:1}
 %define package_name   %pname%{?my_suffix}
%endif

%global devlibx_version 0.1.0
# Unimportant rank mismatch issues that otherwise cause builds to fail for GCC >= 10
%if 0%{?suse_version} > 1500
%global extra_gfortran_flags -fallow-argument-mismatch
%else
%global extra_gfortran_flags %{nil}
%endif
# We need to turn off "-Werror=return-type" in optflags to avoid build failures
%global optflags %(echo "%{optflags}" | sed "s/ -Werror=return-type//")
Name:           %{package_name}
Version:        6.8
Release:        0
Summary:        A suite for electronic-structure calculations and materials modeling
License:        GPL-2.0-only
Group:          Productivity/Scientific/Physics
URL:            http://www.quantum-espresso.org
Source0:        https://gitlab.com/QEF/q-e/-/archive/qe-%{version}/q-e-qe-%{version}.tar.bz2
Source1:        https://gitlab.com/max-centre/components/devicexlib/-/archive/%{devlibx_version}/devicexlib-%{devlibx_version}.tar.gz
Source2:        %{pname}-rpmlintrc
# PATCH-FEATURE-OPENSUSE quantum-espresso-devxlib-no-download.patch badshah400@gmail.com -- Do not try to download devxlib, use SOURCE1 instead.
Patch1:         quantum-espresso-devxlib-no-download.patch
BuildRequires:  blas-devel
BuildRequires:  fdupes
BuildRequires:  gcc-fortran
BuildRequires:  lapack-devel
%if %{with mpi}
BuildRequires:  %{mpi_flavor}%{?mpi_ext}-devel
BuildRequires:  fftw3-mpi-devel
BuildRequires:  libscalapack2-%{mpi_flavor}%{?mpi_ext}-devel
%else
BuildRequires:  fftw3-devel
%endif

%description
Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials.

%package doc
Summary:        Documentation files for Quantum Espresso
Group:          Documentation/Other

%description doc
This package contains the documentation files for Quantum Espresso.

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for
electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials.

%prep
%autosetup -p1 -n q-e-qe-%{version}
cp %{SOURCE1} ./external/devxlib/devxlib.tar.gz
# Need to pass -D__FFTW, see https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=980677
# Error: Symbol 'cft_2xy' at (1) has no IMPLICIT type
sed -i 's|MANUAL_DFLAGS  =|MANUAL_DFLAGS  = -D__FFTW %{extra_gfortran_flags}|' install/make.inc.in

%build
# Note: optflags should not be passed to fortran flags as they cause build failures
%if %{with mpi}
export CC="%{my_bindir}/mpicc"
export CFLAGS='%{extra_gfortran_flags} %{optflags}'
export FC="%{my_bindir}/mpif90"
export FCFLAGS='%{extra_gfortran_flags}'
export FFLAGS='%{extra_gfortran_flags}'
export BLAS_LIBS="-L%{_libdir} -lblas"
export LAPACK_LIBS="-L%{_libdir} -llapack"
export FFT_LIBS="-L%{_libdir} -lfftw3_mpi"
export SCALAPACK_LIBS="-L%{my_libdir} -lscalapack"
%configure --enable-parallel
%else
export CC=gcc
export CFLAGS='%{extra_gfortran_flags} %{optflags}'
export FC=gfortran
export FCFLAGS='%{extra_gfortran_flags}'
export FFLAGS='%{extra_gfortran_flags}'
export BLAS_LIBS="-L%{_libdir} -lblas"
export LAPACK_LIBS="-L%{_libdir} -llapack"
export FFT_LIBS="-lfftw3"
%configure --disable-parallel
%endif
%make_build -j1 all

%install
mkdir -p %{buildroot}%{my_bindir}
pushd bin
for bin in *.x; do
    install -m 755 $bin %{buildroot}%{my_bindir}/qe_$bin
done
popd

%fdupes -s Doc/

%files
%doc README.md
%license License
%{my_bindir}/*.x

%if %{without mpi}
%files doc
%doc Doc/*
%endif

%changelog