Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild

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.

.gitignore

@@ -5,3 +5,6 @@
 /xtb-6.4.1.tar.gz
 /xtb-6.5.0.tar.gz
 /xtb-6.5.1.tar.gz
+/xtb-6.6.0.tar.gz
+/xtb-6.6.1.tar.gz
+/xtb-6.7.1.tar.gz

sources

@@ -1 +1 @@
-SHA512 (xtb-6.5.1.tar.gz) = fcf1e576ab4cf1665ba65b69c57982dba7aa27d03ef511f44aeb88374409f08b450f90ede3febb61fee45929f34aa48bd3db3a4c52c1d9f658915c1b5b5ea7cf
+SHA512 (xtb-6.7.1.tar.gz) = b14d3a2965f2c5fa9faa25326d13e6f53f0b9df82141928e11de929a13c490673f5f209e26f7c9907073ee8da1a55d13473c06d9a3b079afed0dd5296ba051b5

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 !

xtb.spec

@@ -8,11 +8,14 @@
 %global blasvar o
 %endif
 
+# avoid bash/tcsh dependencies from config_env scripts
+%global __requires_exclude_from ^%{_datadir}/xtb/.*$
+
 Name:           xtb
-Version:        6.5.1
-Release:        2%{?dist}
+Version:        6.7.1
+Release:        7%{?dist}
 Summary:        Semiempirical Extended Tight-Binding Program Package
-License:        LGPLv3+
+License:        LGPL-3.0-or-later
 URL:            https://github.com/grimme-lab/xtb/
 Source0:        https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{version}.tar.gz
 
@@ -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
@@ -29,9 +34,10 @@ BuildRequires:  %{blaslib}-devel
 BuildRequires:  rubygem-asciidoctor
 # The program queries $HOSTNAME at runtime and so fails to run in mock without this
 BuildRequires:  hostname
-# New in 6.5.0
 BuildRequires:  mctc-lib-devel
 BuildRequires:  test-drive-devel
+BuildRequires:  multicharge-devel
+BuildRequires:  dftd4-devel
 
 # Tests fail on s390x for some reason
 ExcludeArch:    s390x
@@ -68,14 +74,15 @@ This package contains development headers for xtb.
 
 %prep
 %setup -q
-%patch0 -p1 -b .fedoraver
-%patch4 -p1 -b .env
+%patch 0 -p1 -b .fedoraver
+%patch 4 -p1 -b .env
+%patch 5 -p1 -b .formatting
 
 %build
-export FFLAGS="%{optflags} -I%{_fmoddir} -fPIE"
-export FCLAGS="%{optflags} -I%{_fmoddir} -fPIE"
-#meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dfortran_args=-fexternal-blas
-%meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar}
+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=$(date)
 # Create customized Fedora versioning
 cat > %{_vpath_builddir}/xtb_version.fh <<EOF
@@ -83,6 +90,8 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}"
 character(len=*),parameter :: date = "$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
@@ -133,6 +142,48 @@ 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.
+
+* Sat Jul 20 2024 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.1-5
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
+
+* Wed Jul 17 2024 Miroslav Suchý <msuchy@redhat.com> - 6.6.1-4
+- convert license to SPDX
+
+* Mon Jan 29 2024 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.1-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
+
+* Sat Jan 27 2024 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.1-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
+
+* Mon Aug 14 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.6.1-1
+- Update to 6.6.1.
+
+* Sat Jul 22 2023 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.0-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
+
+* Wed Mar 15 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.6.0-1
+- Update to 6.6.0.
+
 * Sat Jan 21 2023 Fedora Release Engineering <releng@fedoraproject.org> - 6.5.1-2
 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild