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8 commits

Author SHA1 Message Date
Fedora Release Engineering
3cc9a539e9 Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild 2026-07-17 09:28:38 +00:00
Fedora Release Engineering
6f546839f4 Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild 2026-01-17 20:56:00 +00:00
Susi Lehtola
51676966b2 fix formatting issue that leads to a crash 2025-09-21 13:51:05 +00:00
Susi Lehtola
25b1c3e52f fix formatting issue that leads to a crash 2025-09-21 13:50:40 +00:00
Susi Lehtola
82fe465c6d Include workaround from BZ#2390464 2025-09-15 11:18:10 +00:00
Fedora Release Engineering
484f4ce5c7 Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild 2025-07-25 21:06:37 +00:00
Yaakov Selkowitz
6f9a23c0f4 Fix flatpak build
Avoid unnecessary dependencies on bash and tcsh from config_env scripts in
the -data subpackage.  Let the macros handle the include path in FFLAGS and
FCFLAGS; they already include _fmoddir, and flatpak searches in both /app
and /usr prefixes.
2025-07-15 20:54:37 -04:00
Fedora Release Engineering
82091e7098 Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild 2025-01-19 16:22:10 +00:00
2 changed files with 41 additions and 3 deletions

View file

@ -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 !

View file

@ -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 <releng@fedoraproject.org> - 6.7.1-7
- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
* Sat Jan 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-6
- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
* Sun Sep 21 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-5
- Patch out formatting issue in code that causes a crash.
* Mon Sep 15 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-4
- Fix FTBFS caused by lack of dependency tracking in meson (BZ #2390464)
* Fri Jul 25 2025 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
* Sun Jan 19 2025 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
* Fri Sep 13 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-1
- Update to 6.7.1.