# Run tests? ATLAS is not thread-safe so some fail as of 2017-05-16 %bcond_with tests # Define a macro for calling ../configure instead of ./configure %global dconfigure %(printf %%s '%configure' | sed 's!\./configure!../configure!g') Name: psi4 Epoch: 1 Version: 1.2.1 Release: 1%{?dist} Summary: An ab initio quantum chemistry package Group: Applications/Engineering License: LGPLv3 and MIT URL: http://www.psicode.org/ Source0: https://github.com/psi4/psi4/archive/v%{version}/psi4-%{version}.tar.gz # Use system packages Patch0: psi4-1.2.1-fedora.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: atlas-devel BuildRequires: CheMPS2-devel BuildRequires: libint-devel >= 1.1.5-3 BuildRequires: pybind11-static BuildRequires: gau2grid-devel BuildRequires: libefp-devel BuildRequires: python3-devel >= 2.7 BuildRequires: python3-numpy BuildRequires: python3-sphinx >= 1.1 # For the documentation BuildRequires: tex(latex) BuildRequires: tex-preview BuildRequires: dvipng BuildRequires: graphviz %if %{with tests} # Needed for running tests BuildRequires: perl(Env) %endif Requires: %{name}-data = %{epoch}:%{version}-%{release} Requires: numpy # Libint can break the api between releases Requires: libint(api)%{?_isa} = %{_libint_apiversion} # Don't have documentation in the cmake version yet.. Obsoletes: psi4-doc < 1:0.3-1 %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 Group: Documentation BuildArch: noarch %description data This package contains necessary data files for PSI4, e.g., basis sets and the quadrature grids. %package devel Summary: Static libraries and development headers for psi Group: Development/Libraries Requires: %{name}%{?_isa} = %{epoch}:%{version}-%{release} # For dir ownership Requires: cmake %description devel This package contains static libraries and development headers for psi. %prep %setup -q %patch0 -p1 -b .fedora %build export F77=gfortran export FC=gfortran mkdir objdir-%{_target_platform} cd objdir-%{_target_platform} %cmake .. \ -DENABLE_OPENMP=ON -DENABLE_MPI=OFF -DENABLE_XHOST=OFF \ -DBLAS_LIBRARIES='%{_libdir}/atlas/libtatlas.so' -DLAPACK_LIBRARIES='%{_libdir}/atlas/libtatlas.so' -DENABLE_AUTO_LAPACK=OFF \ -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \ -DCUSTOM_C_FLAGS='%{optflags} -std=c11 -DNDEBUG' -DCUSTOM_CXX_FLAGS='%{optflags} -std=c++11 -DNDEBUG' \ -DCUSTOM_Fortran_FLAGS='-I%{_libdir}/gfortran/modules %{optflags} -DNDEBUG' \ -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_LIBDIR="%{_lib}" \ -DENABLE_CheMPS2=ON -DENABLE_libefp=ON # Build program make %{?_smp_mflags} VERBOSE=1 %install make -C objdir-%{_target_platform} install DESTDIR=%{buildroot} # 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/ %if %{with tests} %check # Run quick tests cd objdir-%{_target_platform}/tests ctest -L quicktests %endif %files %license COPYING COPYING.LESSER %doc README.md %{_libdir}/psi4/ %{_bindir}/psi4 %files data %license COPYING COPYING.LESSER %{_datadir}/psi4/ %files devel %license COPYING COPYING.LESSER %{_datadir}/cmake/psi4/ %{_includedir}/psi4/ %{_libdir}/psi4/ %changelog * 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.