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2 changed files with 41 additions and 3 deletions
12
xtb-6.7.1-formatting.patch
Normal file
12
xtb-6.7.1-formatting.patch
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@ -0,0 +1,12 @@
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diff -up xtb-6.7.1/src/optimizer.f90.formatting xtb-6.7.1/src/optimizer.f90
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--- xtb-6.7.1/src/optimizer.f90.formatting 2024-07-23 20:08:02.000000000 +0000
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+++ xtb-6.7.1/src/optimizer.f90 2025-09-21 13:40:52.804499013 +0000
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@@ -849,7 +849,7 @@ subroutine relax(env,iter,mol,anc,restar
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write(env%unit,'(5x,"change ",e18.7,1x,"Eh")') echng
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write(env%unit,'(3x,"gradient norm :",f14.7,1x,"Eh/α")',advance='no') gnorm
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write(env%unit,'(3x,"predicted",e18.7)',advance='no') depred
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- write(env%unit,'(1x,"("f7.2"%)")') (depred-echng)/echng*100
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+ write(env%unit,'(1x,"(",f7.2,"%)")') (depred-echng)/echng*100
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endif
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! check 0 energy case !
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32
xtb.spec
32
xtb.spec
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@ -8,9 +8,12 @@
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%global blasvar o
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%endif
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# avoid bash/tcsh dependencies from config_env scripts
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%global __requires_exclude_from ^%{_datadir}/xtb/.*$
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Name: xtb
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Version: 6.7.1
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Release: 1%{?dist}
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Release: 7%{?dist}
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Summary: Semiempirical Extended Tight-Binding Program Package
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License: LGPL-3.0-or-later
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URL: https://github.com/grimme-lab/xtb/
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@ -20,6 +23,8 @@ Source0: https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers
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Patch0: xtb-6.5.1-fedora.patch
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# Add sanity checks to environment variables, https://github.com/grimme-lab/xtb/pull/317
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Patch4: xtb-6.3.2-environment.patch
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# Fix fortran formatting, issue was fixed upstream in #1278
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Patch5: xtb-6.7.1-formatting.patch
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BuildRequires: gcc-gfortran
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BuildRequires: meson
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@ -71,10 +76,11 @@ This package contains development headers for xtb.
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%setup -q
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%patch 0 -p1 -b .fedoraver
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%patch 4 -p1 -b .env
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%patch 5 -p1 -b .formatting
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%build
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export FFLAGS="%{optflags} -I%{_fmoddir} -fPIC"
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export FCLAGS="%{optflags} -I%{_fmoddir} -fPIC"
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export FFLAGS="$FFLAGS -fPIC"
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export FCFLAGS="$FCFLAGS -fPIC"
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# TODO: tblite and cpcm-x support should ideally be turned on, but the packages are not yet in Fedora
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%meson -Dlapack=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtblite=disabled -Dcpcmx=disabled
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date=$(date)
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@ -84,6 +90,8 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}"
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character(len=*),parameter :: date = "$date"
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character(len=*),parameter :: author = "Fedora project"
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EOF
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# Meson dependency workaround from BZ #2390464
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ninja -C %{_vpath_builddir} -j %{_smp_build_ncpus} %{?__meson_verbose:--verbose} libxtb.a
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%meson_build
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%install
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@ -134,6 +142,24 @@ export OMP_NUM_THREADS=1
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%{_libdir}/pkgconfig/xtb.pc
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%changelog
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* Fri Jul 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-7
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
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* Sat Jan 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-6
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
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* Sun Sep 21 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-5
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- Patch out formatting issue in code that causes a crash.
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* Mon Sep 15 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-4
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- Fix FTBFS caused by lack of dependency tracking in meson (BZ #2390464)
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* Fri Jul 25 2025 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-3
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
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* Sun Jan 19 2025 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-2
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
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* Fri Sep 13 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-1
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- Update to 6.7.1.
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