Name: mrchem Version: 1.1.4 Release: 1%{?dist} Summary: A numerical real-space code for molecular electronic structure calculations License: LGPL-3.0-or-later URL: https://github.com/MRChemSoft/mrchem/ Source0: https://github.com/MRChemSoft/mrchem/archive/v%{version}/%{name}-%{version}.tar.gz # Relax Eigen3 version check, https://github.com/MRChemSoft/mrcpp/issues/186 Patch0: mrchem-1.0.2-eigen3.patch # The Python module is installed in the system directory in Fedora Patch1: mrchem-1.0.2-pythonpath.patch # Disable use of rpath Patch2: mrchem-1.1.0-rpath.patch # Re-enable creation of shared library Patch3: mrchem-1.1.2-object.patch # mrcpp doesn't build on s390x which is not supported by upstream (BZ#2035671) ExcludeArch: s390x %if 0%{?rhel} == 9 # mrcpp compile fails on ppc64le ExcludeArch: ppc64le %endif # We need the data files Requires: %{name}-data = %{version}-%{release} BuildRequires: make BuildRequires: cmake BuildRequires: gcc-c++ BuildRequires: json-devel BuildRequires: eigen3-devel BuildRequires: python3-devel BuildRequires: xcfun-devel BuildRequires: mrcpp-devel BuildRequires: catch2-devel # Eigen3 is a header-only library; this is for dependency tracking BuildRequires: eigen3-static %description MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory). %package devel Summary: Development headers and libraries for mrchem Provides: %{name}-static%{?_isa} = %{version}-%{release} # For license file Requires: %{name}%{?_isa} = %{version}-%{release} %description devel MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory). This package contains the development headers and libraries. %package data Summary: Data files for MRchem Requires: %{name} = %{version}-%{release} BuildArch: noarch # For license file and to ensure data doesn't linger when main package is erased Requires: %{name} = %{version}-%{release} %description data MRChem is a numerical real-space code for molecular electronic structure calculations within the self-consistent field (SCF) approximations of quantum chemistry (Hartree-Fock and Density Functional Theory). This package contains the data files for MRChem. %prep %setup -q # EPEL9 doesn't support the new patch syntax %patch -P0 -p1 -b .eigen3 %patch -P1 -p1 -b .pythonpath %patch -P2 -p1 -b .rpath %patch -P3 -p1 -b .object # Remove bundled catch rm -rf external/catch/ %build export CXXFLAGS="%{optflags} -I/usr/include/catch2" %cmake -DENABLE_ARCH_FLAGS=OFF -DENABLE_OPENMP=ON %cmake_build %install %cmake_install # Move the python library to the correct location mkdir -p %{buildroot}%{python3_sitelib} mv %{buildroot}/usr/lib/python/mrchem %{buildroot}%{python3_sitelib} %check # Tests use OpenMP so we only want to run them one at a time %global _smp_mflags "-j1" # Where to find the python library export PYTHONPATH=$PWD/python/ # Generate dummy config module for ctest cat > $PYTHONPATH/mrchem/config.py < - 1.1.4-1 - Update to 1.1.4. * Thu Jul 18 2024 Fedora Release Engineering - 1.1.3-6 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Wed Jul 17 2024 Miroslav Suchý - 1.1.3-5 - convert license to SPDX * Fri Jun 07 2024 Python Maint - 1.1.3-4 - Rebuilt for Python 3.13 * Thu Jan 25 2024 Fedora Release Engineering - 1.1.3-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Sun Jan 21 2024 Fedora Release Engineering - 1.1.3-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Wed Aug 23 2023 Susi Lehtola - 1.1.3-1 - Update to 1.1.3. * Thu Jul 20 2023 Fedora Release Engineering - 1.1.2-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Tue Jun 13 2023 Python Maint - 1.1.2-3 - Rebuilt for Python 3.12 * Mon Mar 13 2023 Susi Lehtola - 1.1.2-2 - Fix FTBFS caused by catch3 in rawhide. * Fri Jan 20 2023 Susi Lehtola - 1.1.2-1 - Update to 1.1.2. * Thu Jan 19 2023 Fedora Release Engineering - 1.1.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Mon Dec 19 2022 Susi Lehtola - 1.1.1-1 - Update to 1.1.1. * Wed Sep 28 2022 Susi Lehtola - 1.1.0-1 - Update to 1.1.0. * Thu Jul 21 2022 Fedora Release Engineering - 1.0.2-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Mon Jun 13 2022 Python Maint - 1.0.2-4 - Rebuilt for Python 3.11 * Thu Feb 03 2022 Susi Lehtola - 1.0.2-3 - Address review comments * Fri Jan 14 2022 Susi Lehtola - 1.0.2-2 - Minor cleanups * Sat Dec 25 2021 Susi Lehtola - 1.0.2-1 - First release