From 82091e7098d3c2d9b072d0a89166d464098fe740 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sun, 19 Jan 2025 16:22:10 +0000 Subject: [PATCH 1/8] Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 6f9ab35..9797e80 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.7.1 -Release: 1%{?dist} +Release: 2%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -134,6 +134,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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. From 6f9a23c0f494926a56aae34e3d4ffa02a7e9bc2a Mon Sep 17 00:00:00 2001 From: Yaakov Selkowitz Date: Tue, 15 Jul 2025 20:54:37 -0400 Subject: [PATCH 2/8] 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. --- xtb.spec | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/xtb.spec b/xtb.spec index 9797e80..a6fd834 100644 --- a/xtb.spec +++ b/xtb.spec @@ -8,6 +8,9 @@ %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: 2%{?dist} @@ -73,8 +76,8 @@ This package contains development headers for xtb. %patch 4 -p1 -b .env %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=$(date) From 484f4ce5c774442c95d66a1992eb5b9018f4b0eb Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 25 Jul 2025 21:06:37 +0000 Subject: [PATCH 3/8] Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index a6fd834..abb57d2 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 2%{?dist} +Release: 3%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -137,6 +137,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Fri Jul 25 2025 Fedora Release Engineering - 6.7.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild + * Sun Jan 19 2025 Fedora Release Engineering - 6.7.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild From 82fe465c6d6b30e0b78cca00b401874ba3dd8f2e Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 15 Sep 2025 11:18:10 +0000 Subject: [PATCH 4/8] Include workaround from BZ#2390464 --- xtb.spec | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index abb57d2..6e28d08 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 3%{?dist} +Release: 4%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -87,6 +87,8 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}" character(len=*),parameter :: date = "$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 @@ -137,6 +139,10 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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 From 25b1c3e52f19e03ab4d1d1f3054307f51bb42980 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 21 Sep 2025 13:50:40 +0000 Subject: [PATCH 5/8] fix formatting issue that leads to a crash --- xtb.spec | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/xtb.spec b/xtb.spec index 6e28d08..b2fead7 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 4%{?dist} +Release: 5%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -23,6 +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 @@ -74,6 +76,7 @@ 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="$FFLAGS -fPIC" @@ -139,10 +142,12 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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 From 51676966b28e2602ab39d2c5894b89178107a215 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 21 Sep 2025 13:51:05 +0000 Subject: [PATCH 6/8] fix formatting issue that leads to a crash --- xtb-6.7.1-formatting.patch | 12 ++++++++++++ 1 file changed, 12 insertions(+) create mode 100644 xtb-6.7.1-formatting.patch 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 ! From 6f546839f4be546a895bd8e1cf71ce334a2968f6 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 17 Jan 2026 20:56:00 +0000 Subject: [PATCH 7/8] Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index b2fead7..53f624d 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 5%{?dist} +Release: 6%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -142,6 +142,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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. From 3cc9a539e951e7ad4bb3312ad15afd9daa852cb7 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 17 Jul 2026 09:28:38 +0000 Subject: [PATCH 8/8] Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 53f624d..915cd06 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 6%{?dist} +Release: 7%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -142,6 +142,9 @@ 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