%if 0%{?fedora} >= 33 || 0%{?rhel} >= 9 %global blaslib flexiblas %global cmake_blas_flags -DBLAS_TYPE=FLEXIBLAS -DLAPACK_TYPE=FLEXIBLAS %else %global blaslib openblas %global blasvar o %global cmake_blas_flags -DBLAS_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so -DLAPACK_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so %endif # Disable x86 architectures since libint2 is not available there ExcludeArch: %{ix86} # The builds experience random crashes across platforms which suggests out-of-memory issues, reduce to four threads %define _smp_mflags -j4 Name: psi4 Epoch: 1 Version: 1.9.1 Release: 3%{?dist} Summary: An ab initio quantum chemistry package # Automatically converted from old format: LGPLv3 and MIT - review is highly recommended. License: LGPL-3.0-only AND LicenseRef-Callaway-MIT URL: http://www.psicode.org/ Source0: https://github.com/psi4/psi4/archive/v%{version}/psi4-%{version}.tar.gz # Fix memory error, patch extracted from https://github.com/psi4/psi4/pull/3194 Patch0: psi4-1.9.1-libint2.patch # Tests should call python3 not python Patch1: psi4-1.3.2-python3.patch # Fix memory overflow issue Patch2: psi4-1.9.1-overflow.patch # Disable test that uses qcengine, since psi4 backend of python-qcengine is broken (BZ#2309462) Patch3: psi4-1.9.1-noqcetest.patch # Disable test that uses qcengine, since psi4 backend of python-qcengine is broken (BZ#2309462) Patch4: psi4-1.9.1-noecpgrad.patch # Don't strip the library Patch5: psi4-1.9.1-nostrip.patch # Patch build system so that libxc 7.0.0 is accepted Patch6: psi4-1.9.1-libxc7.patch BuildRequires: cmake BuildRequires: bison-devel BuildRequires: byacc BuildRequires: flex BuildRequires: gcc-c++ BuildRequires: gcc-gfortran BuildRequires: perl-devel BuildRequires: gsl-devel BuildRequires: hdf5-devel BuildRequires: zlib-devel BuildRequires: %{blaslib}-devel BuildRequires: CheMPS2-devel BuildRequires: libint2-devel >= 2.9.0-1 BuildRequires: libxc-devel BuildRequires: pybind11-static BuildRequires: gau2grid-devel BuildRequires: libefp-devel BuildRequires: libecpint-devel # Libint2 cmake requires this too BuildRequires: boost-devel BuildRequires: eigen3-devel BuildRequires: gmp-devel BuildRequires: mpfr-devel BuildRequires: python3-devel >= 2.7 BuildRequires: python3-numpy BuildRequires: python3-scipy BuildRequires: python3-deepdiff BuildRequires: python3-sphinx >= 1.1 BuildRequires: python3-pydantic BuildRequires: python3-qcengine BuildRequires: python3-qcelemental BuildRequires: python3-optking BuildRequires: python3-pint BuildRequires: python3-setuptools BuildRequires: python3-pytest # For the documentation BuildRequires: tex(latex) BuildRequires: tex-preview BuildRequires: dvipng BuildRequires: graphviz # These are required also at runtime Requires: python3-numpy Requires: python3-scipy Requires: python3-pydantic Requires: python3-qcengine Requires: python3-qcelemental Requires: python3-deepdiff Requires: python3-optking # For directory ownership Requires: cmake %if %{with tests} # Needed for running tests BuildRequires: perl(Env) %endif Requires: %{name}-data = %{epoch}:%{version}-%{release} # Libint can break the api between releases Requires: libint2(api)%{?_isa} = %{_libint2_apiversion} # Don't have documentation in the cmake version yet.. Obsoletes: psi4-doc < 1:0.3-1 # As there are no static libraries anymore, the build system doesn't # allow building a devel package, but the CMake configuration is still # architecture dependent. Provides: psi4-devel = %{version}-%{release} Obsoletes: psi4-devel < %{version}-%{release} %description PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel. %package data Summary: Data files necessary for operation of PSI4 BuildArch: noarch %description data This package contains necessary data files for PSI4, e.g., basis sets and the quadrature grids. %prep %setup -q %patch 0 -p1 -b .libint2 %patch 1 -p1 -b .python3 %patch 2 -p1 -b .overflow %patch 3 -p1 -b .noqcetest %patch 4 -p1 -b .noecpgrad %patch 5 -p1 -b .nostrip %patch 6 -p1 -b .libxc7 %build export F77=gfortran export FC=gfortran # Massage the Python site directory for the installer export pymoddir=$(echo %{python3_sitearch} | sed "s|%{_libdir}||g") %cmake \ -DENABLE_OPENMP=ON -DENABLE_XHOST=OFF \ -DPYMOD_INSTALL_LIBDIR=${pymoddir} \ %{cmake_blas_flags} -DENABLE_AUTO_LAPACK=ON \ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \ -DCUSTOM_C_FLAGS='%{optflags} -std=c11 -DNDEBUG' -DCUSTOM_CXX_FLAGS='%{optflags} -DNDEBUG' \ -DCUSTOM_Fortran_FLAGS='-I%{_libdir}/gfortran/modules %{optflags} -DNDEBUG' \ -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_LIBDIR="%{_lib}" \ -DENABLE_CheMPS2=ON -DENABLE_libefp=OFF -DENABLE_ecpint=ON #libefp turned off since it needs a separate Python wrapper # Build program %cmake_build %install %cmake_install # Get rid of spurious files rm -rf %{buildroot}%{_builddir} rm -rf %{buildroot}%{_datadir}/TargetHDF5/ rm -rf %{buildroot}%{_datadir}/TargetLAPACK/ rm -rf %{buildroot}%{_datadir}/TargetHDF5/ rm -rf %{buildroot}%{_datadir}/cmake/TargetHDF5/ rm -rf %{buildroot}%{_datadir}/cmake/TargetLAPACK/ %check # Run quick tests to see the program works. # quicktests are too long, whole test suite way too long. cd %{_vpath_builddir}/tests ctest -L smoketests --output-on-failure %files %license COPYING COPYING.LESSER %doc README.md %{python3_sitearch}/psi4/ %{_datadir}/cmake/psi4/ %{_includedir}/psi4/ %{_bindir}/psi4 %files data %license COPYING COPYING.LESSER %{_datadir}/psi4/ %changelog * Sat Oct 12 2024 Susi Lehtola - 1:1.9.1-3 - Patch for libxc 7.0.0 compatibility in rawhide. * Wed Sep 04 2024 Miroslav Suchý - 1:1.9.1-2 - convert license to SPDX * Tue Sep 03 2024 Susi Lehtola - 1:1.9.1-1 - Update to 1.9.1. * Fri Jul 19 2024 Fedora Release Engineering - 1:1.3.2-24 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Sat Jun 29 2024 Python Maint - 1:1.3.2-23 - Rebuilt for Python 3.13 * Fri Jan 26 2024 Fedora Release Engineering - 1:1.3.2-22 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Sun Jan 21 2024 Fedora Release Engineering - 1:1.3.2-21 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Fri Jul 21 2023 Fedora Release Engineering - 1:1.3.2-20 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Tue May 02 2023 Susi Lehtola - 1:1.3.2-19 - Address deprecated np.int (BZ #2192326). * Fri Jan 20 2023 Fedora Release Engineering - 1:1.3.2-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Wed Nov 02 2022 Susi Lehtola - 1:1.3.2-17 - Fix build issue on rawhide. * Thu Oct 27 2022 Mamoru TASAKA - 1:1.3.2-16 - Rebuild for new libxc * Fri Jul 22 2022 Fedora Release Engineering - 1:1.3.2-15 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild * Fri Jan 21 2022 Fedora Release Engineering - 1:1.3.2-14 - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild * Fri Jul 23 2021 Fedora Release Engineering - 1:1.3.2-13 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild * Tue Jul 13 2021 Björn Esser - 1:1.3.2-12 - Add a patch for native support of FlexiBLAS - Explicitly turn ENABLE_AUTO_LAPACK on * Fri Jun 04 2021 Python Maint - 1:1.3.2-11 - Rebuilt for Python 3.10 * Wed Mar 31 2021 Susi Lehtola - 1:1.3.2-10 - Make the psi4 Python module importable. - Remove rpath. * Wed Jan 27 2021 Fedora Release Engineering - 1:1.3.2-9 - Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild * Wed Aug 26 2020 Jeff Law - 1:1.3.2-8 - Do not force C++11 mode * Sun Aug 16 2020 Iñaki Úcar - 1:1.3.2-7 - https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager * Wed Aug 05 2020 Susi Lehtola - 1:1.3.2-6 - Adapt to new CMake scripts. * Sat Aug 01 2020 Fedora Release Engineering - 1:1.3.2-5 - Second attempt - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue Jul 28 2020 Fedora Release Engineering - 1:1.3.2-4 - Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild * Tue May 05 2020 Susi Lehtola - 1:1.3.2-3 - Rebuild against libxc 5 in rawhide. - Add missing deepdiff requires. * Thu Jan 30 2020 Fedora Release Engineering - 1:1.3.2-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild * Mon Jan 13 2020 Susi Lehtola - 1:1.3.2-1 - Update to 1.3.2. * Mon Mar 04 2019 Susi Lehtola - 1:1.3.0-1 - Update to 1.3.0. * Sat Feb 02 2019 Fedora Release Engineering - 1:1.2.1-5.b167f47 - Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild * Wed Jan 02 2019 Susi Lehtola - 1:1.2.1-4.b167f473git - Add deepdiff requires. * Sun Dec 09 2018 Miro Hrončok - 1:1.2.1-3.b167f47 - Require python3-numpy instead of python2-numpy * Wed Sep 26 2018 Susi Lehtola - 1:1.2.1-2.b167f473git - Update to git snapshot to make code run with -D_GLIBCXX_ASSERTIONS. * Sat Sep 22 2018 Susi Lehtola - 1:1.2.1-1 - Update to 1.2.1. * Fri Aug 10 2018 Marcel Plch - 1:1.1-8.add49b9git - Patch for pybind 2.2.3 * Fri Jul 13 2018 Fedora Release Engineering - 1:1.1-7.add49b9git - Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild * Tue Jun 19 2018 Miro Hrončok - 1:1.1-6.add49b9git - Rebuilt for Python 3.7 * Fri Feb 09 2018 Fedora Release Engineering - 1:1.1-5.add49b9git - Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild * Thu Aug 03 2017 Fedora Release Engineering - 1:1.1-4.add49b9git - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild * Thu Jul 27 2017 Fedora Release Engineering - 1:1.1-3.add49b9git - Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild * Fri May 19 2017 Susi Lehtola - 1:1.1-2.add49b95git - Epoch was missing from a requires. * Wed May 17 2017 Susi Lehtola - 1:1.1-1.add49b95git - Update to version 1.1. License changes from GPLv2+ to LGPLv3. - Make sure binary is linked to right atlas library. * Mon May 15 2017 Fedora Release Engineering - 1:1.0-3.2118f2fgit - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild * Thu Mar 02 2017 Susi Lehtola - 1:1.0-2.2118f2f5git - Update to get patch that fixes build on rawhide. * Mon Feb 27 2017 Susi Lehtola - 1:1.0-1.926879e2git - Update to newest git snapshot. * Sat Feb 11 2017 Fedora Release Engineering - 1:1.0-0.3.rc.15fc63cgit - Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild * Fri Jan 27 2017 Jonathan Wakely - 1:1.0-0.2.rc.15fc63cgit - Rebuilt for Boost 1.63 * Thu Jun 02 2016 Susi Lehtola - 1:1.0-0.1.rc.15fc64cgit - Update to 1.0 release candidate. * Tue May 17 2016 Jonathan Wakely - 1:0.3-7.1881450git - Rebuilt for linker errors in boost (#1331983) * Thu Feb 04 2016 Fedora Release Engineering - 1:0.3-6.1881450git - Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild * Fri Jan 15 2016 Jonathan Wakely - 1:0.3-5.1881450git - Rebuilt for Boost 1.60 * Wed Sep 09 2015 Susi Lehtola - 1:0.3-4.1881450fgit - Use narrowing patch from upstream instead of -Wno-narrowing. * Tue Sep 08 2015 Susi Lehtola - 1:0.3-3.1881450fgit - Add epoch to explicit requires. * Tue Sep 08 2015 Susi Lehtola - 1:0.3-2.1881450fgit - Patch to fix broken linkage. * Sun Sep 06 2015 Susi Lehtola - 1:0.3-1.1881450fgit - Update to newest release, switched to using github release tags. * Wed Jul 29 2015 Fedora Release Engineering - 4.0-0.21.c7deee9git.1 - Rebuilt for https://fedoraproject.org/wiki/Changes/F23Boost159 * Wed Jul 22 2015 David Tardon - 4.0-0.20.c7deee9git.1 - rebuild for Boost 1.58 * Thu Jun 18 2015 Fedora Release Engineering - 4.0-0.19.c7deee9git.1 - Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild * Sat May 02 2015 Kalev Lember - 4.0-0.18.c7deee9git.1 - Rebuilt for GCC 5 C++11 ABI change * Tue Jan 27 2015 Petr Machata - 4.0-0.17.c7deee9git.1 - Rebuild for boost 1.57.0 * Thu Sep 11 2014 Susi Lehtola - 4.0-0.16.c7deee99.1 - Forgot to tag buildroot override in previous build. * Wed Sep 10 2014 Susi Lehtola - 4.0-0.16.c7deee99 - Update to newest snapshot. - Requires libint(api). * Sun Aug 17 2014 Fedora Release Engineering - 4.0-0.15.0c7ea92git.1 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild * Wed Jul 02 2014 Susi Lehtola - 4.0-0.14.0c7ea92git.1 - Rebuild due to rebuilt libint. * Sat Jun 07 2014 Fedora Release Engineering - 4.0-0.14.0c7ea92git - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild * Fri May 23 2014 Petr Machata - 4.0-0.13.0c7ea92git - Rebuild for boost 1.55.0 * Tue May 13 2014 Susi Lehtola - 4.0-0.12.0c7ea928git - Add BR: perl(Env) for tests. * Tue May 13 2014 Susi Lehtola - 4.0-0.11.0c7ea928git - Update to newest git snapshot. - Remove BR: ruby-devel. * Mon Mar 10 2014 Susi Lehtola - 4.0-0.10.b5 - Rebuild against updated libint. * Sat Jan 04 2014 Susi Lehtola - 4.0-0.9.b5 - Drop %%?_isa from virtual provide of -static package (BZ #951582). * Fri Dec 27 2013 Susi Lehtola - 4.0-0.8.b5 - Versioned libint build dependency. * Tue Dec 24 2013 Susi Lehtola - 4.0-0.7.b5 - Added LICENSE and COPYING to -data as well. - Versioned libint dependency. * Sat Dec 21 2013 Susi Lehtola - 4.0-0.6.b5 - Get rid of bundled madness. * Thu Dec 19 2013 Susi Lehtola - 4.0-0.5.b5 - Added BR and R on numpy. - Use ATLAS after all. * Fri Aug 16 2013 Susi Lehtola - 4.0-0.4.b5 - Use openblas on supported architectures. - Update to beta5. * Thu May 02 2013 Susi Lehtola - 4.0-0.3.b4 - Added BR on graphviz and enabled dot in configure for documentation. * Tue Apr 30 2013 Susi Lehtola - 4.0-0.2.b4 - Review fixes. * Thu Apr 11 2013 Susi Lehtola - 4.0-0.1.b4 - First release.