File python3-espressomd.spec of Package python3-espressomd

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File python3-espressomd.spec of Package python3-espressomd

#
# spec file for package python3-espressomd
#
# Copyright (c) 2024 SUSE LLC
# Copyright (c) 2014 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/
#

# Build with OpenMPI
%define mpiver  openmpi4
%define pkgname espresso
%define modname %{pkgname}md
Name:           python3-%{modname}
Version:        4.2.1
Release:        0
Summary:        Parallel simulation software for soft matter research
License:        GPL-3.0-or-later
URL:            http://espressomd.org
Source:         https://github.com/%{modname}/%{pkgname}/releases/download/%{version}/%{pkgname}-%{version}.tar.gz
# PATCH-FIX-UPSTREAM setuptools.patch gh#espressomd/espresso#4709
Patch0:         setuptools.patch
# PATCH-FIX-UPSTREAM tracers.patch gh#espressomd/espresso#4714
Patch1:         tracers.patch
# PATCH-FIX-UPSTREAM array-bounds.patch gh#espressomd/espresso#4715
Patch2:         array-bounds.patch
# PATCH-FIX-UPSTREAM mpi.patch gh#espressomd/espresso#4858
Patch3:         mpi.patch
# According to gh#espressomd/espresso#4537 32bit architectures are not supported any more
ExcludeArch:    %{ix86}
BuildRequires:  cmake
BuildRequires:  fftw3-devel
BuildRequires:  gcc-c++
# Currently libboost_mpi-devel and hdf5 use different mpi versions
# BuildRequires:  hdf5-devel
BuildRequires:  %{mpiver}-devel
BuildRequires:  chrpath
BuildRequires:  gsl-devel
BuildRequires:  hdf5-%{mpiver}-devel
BuildRequires:  libboost_filesystem-devel
BuildRequires:  libboost_mpi-devel
BuildRequires:  libboost_system-devel
BuildRequires:  libboost_test-devel
BuildRequires:  python3-Cython < 3
BuildRequires:  python3-devel
BuildRequires:  python3-h5py
BuildRequires:  python3-numpy-devel
BuildRequires:  python3-scipy
BuildRequires:  python3-setuptools
BuildRequires:  zlib-devel
Provides:       libEspresso4 = %{version}-%{release}
Obsoletes:      libEspresso4 < 4.1
Requires:       python3-h5py
Requires:       python3-numpy
# make sure rpm pulls in the right dependency
Requires:       libhdf5-%{mpiver}

%description
ESPResSo is a highly versatile software package for performing and analyzing
scientific Molecular Dynamics many-particle simulations of coarse-grained
atomistic or bead-spring models as they are used in soft-matter research in
physics, chemistry and molecular biology. It can be used to simulate systems
such as polymers, liquid crystals, colloids, ferrofluids and biological
systems, for example DNA and lipid membranes.

%prep
%autosetup -p1 -n %{pkgname}
# Fix shebang line for pypresso
sed -i -E '1s@^#!/usr/bin/env[[:blank:]]+sh@#!/bin/sh@' src/python/pypresso.cmakein
# skip mpiio test - it fails if inwoked with cmake, direct run with python3 -m unittest pass
sed -i '/mpiio\.py/d' testsuite/python/CMakeLists.txt

%build
source %{_libdir}/mpi/gcc/%{mpiver}/bin/mpivars.sh
# gh#espressomd/espresso#3396
%define _lto_cflags %{nil}

#force usage of shared hdf5
export HDF5_USE_SHLIB=yes
# overwrite .so linker flags on SUSE distros: drop --no-undefined
# we don't install {i,}pypresso scripts as they aren't needed when installing in /usr
%cmake \
  -DCMAKE_SHARED_LINKER_FLAGS='-Wl,--as-needed -Wl,-z,now' \
  -DCMAKE_SKIP_RPATH=ON \
  -DLIBDIR=%{_libdir} \
  -DPYTHON_EXECUTABLE=%{_bindir}/python3 \
  -DPYTHON_INSTDIR=%{python3_sitearch} \
  -DINSTALL_PYPRESSO=ON
%make_jobs

%install
%cmake_install
find %{buildroot}%{python3_sitearch} -name \*.so \
    -exec chrpath -r %{python3_sitearch} '{}' \;

%check
LD_LIBRARY_PATH='%{buildroot}/%{python3_sitearch}/espressomd::%{_libdir}/mpi/gcc/%{mpiver}/%{_lib}' make -C build check CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}}

%files
%license COPYING
%doc Readme.md AUTHORS NEWS ChangeLog
%{_bindir}/pypresso
%{python3_sitearch}/espressomd

%changelog

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