diff --git a/xtb-6.7.1-formatting.patch b/xtb-6.7.1-formatting.patch new file mode 100644 index 0000000..3616c9a --- /dev/null +++ b/xtb-6.7.1-formatting.patch @@ -0,0 +1,12 @@ +diff -up xtb-6.7.1/src/optimizer.f90.formatting xtb-6.7.1/src/optimizer.f90 +--- xtb-6.7.1/src/optimizer.f90.formatting 2024-07-23 20:08:02.000000000 +0000 ++++ xtb-6.7.1/src/optimizer.f90 2025-09-21 13:40:52.804499013 +0000 +@@ -849,7 +849,7 @@ subroutine relax(env,iter,mol,anc,restar + write(env%unit,'(5x,"change ",e18.7,1x,"Eh")') echng + write(env%unit,'(3x,"gradient norm :",f14.7,1x,"Eh/α")',advance='no') gnorm + write(env%unit,'(3x,"predicted",e18.7)',advance='no') depred +- write(env%unit,'(1x,"("f7.2"%)")') (depred-echng)/echng*100 ++ write(env%unit,'(1x,"(",f7.2,"%)")') (depred-echng)/echng*100 + endif + + ! check 0 energy case ! diff --git a/xtb.spec b/xtb.spec index 6f9ab35..915cd06 100644 --- a/xtb.spec +++ b/xtb.spec @@ -8,9 +8,12 @@ %global blasvar o %endif +# avoid bash/tcsh dependencies from config_env scripts +%global __requires_exclude_from ^%{_datadir}/xtb/.*$ + Name: xtb Version: 6.7.1 -Release: 1%{?dist} +Release: 7%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -20,6 +23,8 @@ Source0: https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers Patch0: xtb-6.5.1-fedora.patch # Add sanity checks to environment variables, https://github.com/grimme-lab/xtb/pull/317 Patch4: xtb-6.3.2-environment.patch +# Fix fortran formatting, issue was fixed upstream in #1278 +Patch5: xtb-6.7.1-formatting.patch BuildRequires: gcc-gfortran BuildRequires: meson @@ -71,10 +76,11 @@ This package contains development headers for xtb. %setup -q %patch 0 -p1 -b .fedoraver %patch 4 -p1 -b .env +%patch 5 -p1 -b .formatting %build -export FFLAGS="%{optflags} -I%{_fmoddir} -fPIC" -export FCLAGS="%{optflags} -I%{_fmoddir} -fPIC" +export FFLAGS="$FFLAGS -fPIC" +export FCFLAGS="$FCFLAGS -fPIC" # TODO: tblite and cpcm-x support should ideally be turned on, but the packages are not yet in Fedora %meson -Dlapack=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtblite=disabled -Dcpcmx=disabled date=$(date) @@ -84,6 +90,8 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}" character(len=*),parameter :: date = "$date" character(len=*),parameter :: author = "Fedora project" EOF +# Meson dependency workaround from BZ #2390464 +ninja -C %{_vpath_builddir} -j %{_smp_build_ncpus} %{?__meson_verbose:--verbose} libxtb.a %meson_build %install @@ -134,6 +142,24 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Fri Jul 17 2026 Fedora Release Engineering - 6.7.1-7 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild + +* Sat Jan 17 2026 Fedora Release Engineering - 6.7.1-6 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild + +* Sun Sep 21 2025 Susi Lehtola - 6.7.1-5 +- Patch out formatting issue in code that causes a crash. + +* Mon Sep 15 2025 Susi Lehtola - 6.7.1-4 +- Fix FTBFS caused by lack of dependency tracking in meson (BZ #2390464) + +* Fri Jul 25 2025 Fedora Release Engineering - 6.7.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild + +* Sun Jan 19 2025 Fedora Release Engineering - 6.7.1-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild + * Fri Sep 13 2024 Susi Lehtola - 6.7.1-1 - Update to 6.7.1.