From 6076bd5ccfb470c3e8c920d8afd6bb249832149b Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 27 Jan 2024 10:18:58 +0000 Subject: [PATCH 01/14] Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 3482fb2..2e243a7 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.6.1 -Release: 1%{?dist} +Release: 2%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -132,6 +132,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Sat Jan 27 2024 Fedora Release Engineering - 6.6.1-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild + * Mon Aug 14 2023 Susi Lehtola - 6.6.1-1 - Update to 6.6.1. From f67014886190e7b7852624c7f7d53e800df52e29 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Mon, 29 Jan 2024 11:19:16 +0000 Subject: [PATCH 02/14] Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 2e243a7..f79f393 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.6.1 -Release: 2%{?dist} +Release: 3%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -132,6 +132,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Mon Jan 29 2024 Fedora Release Engineering - 6.6.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild + * Sat Jan 27 2024 Fedora Release Engineering - 6.6.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild From d4ae39d482357783b514c5199eb783103a215328 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Miroslav=20Such=C3=BD?= Date: Wed, 17 Jul 2024 09:49:51 +0200 Subject: [PATCH 03/14] convert LGPLv3+ license to SPDX This is part of https://fedoraproject.org/wiki/Changes/SPDX_Licenses_Phase_4 --- xtb.spec | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/xtb.spec b/xtb.spec index f79f393..ce98197 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,9 +10,9 @@ Name: xtb Version: 6.6.1 -Release: 3%{?dist} +Release: 4%{?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 @@ -132,6 +132,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Wed Jul 17 2024 Miroslav Suchý - 6.6.1-4 +- convert license to SPDX + * Mon Jan 29 2024 Fedora Release Engineering - 6.6.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild From ce9952785061341d06d9b2c0619305a154dde940 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 20 Jul 2024 10:31:34 +0000 Subject: [PATCH 04/14] Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index ce98197..982d13c 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.6.1 -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/ @@ -132,6 +132,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Sat Jul 20 2024 Fedora Release Engineering - 6.6.1-5 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild + * Wed Jul 17 2024 Miroslav Suchý - 6.6.1-4 - convert license to SPDX From 57973afe0d004da95daf5629ef9ef0722c731a37 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 13 Sep 2024 18:20:00 +0000 Subject: [PATCH 05/14] Update to version 6.7.1. --- .gitignore | 1 + sources | 2 +- xtb.spec | 7 +++++-- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 03aa02f..98100ba 100644 --- a/.gitignore +++ b/.gitignore @@ -7,3 +7,4 @@ /xtb-6.5.1.tar.gz /xtb-6.6.0.tar.gz /xtb-6.6.1.tar.gz +/xtb-6.7.1.tar.gz diff --git a/sources b/sources index 119d811..dfbc350 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.6.1.tar.gz) = 0a5b05be23fbc58f4c74abd6b0a10e5eb9a300b85cc065b9b6ef3d8e25cabfc04ee55ae2eafb6adaead6beddd1a8958ed547e1631131db0b71f1157c2df72dc2 +SHA512 (xtb-6.7.1.tar.gz) = b14d3a2965f2c5fa9faa25326d13e6f53f0b9df82141928e11de929a13c490673f5f209e26f7c9907073ee8da1a55d13473c06d9a3b079afed0dd5296ba051b5 diff --git a/xtb.spec b/xtb.spec index 982d13c..53178fb 100644 --- a/xtb.spec +++ b/xtb.spec @@ -9,8 +9,8 @@ %endif Name: xtb -Version: 6.6.1 -Release: 5%{?dist} +Version: 6.7.1 +Release: 1%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -132,6 +132,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Fri Sep 13 2024 Susi Lehtola - 6.7.1-1 +- Update to 6.7.1. + * Sat Jul 20 2024 Fedora Release Engineering - 6.6.1-5 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild From 4efedc6e90e317a4cbc34d3dc4302566ccf42ce5 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sat, 14 Sep 2024 18:12:20 +0000 Subject: [PATCH 06/14] Add BRs on new dependencs and switch off the new CPCM-X dependency since CPCM-X is not yet packaged in Fedora --- xtb.spec | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/xtb.spec b/xtb.spec index 53178fb..6f9ab35 100644 --- a/xtb.spec +++ b/xtb.spec @@ -29,9 +29,10 @@ BuildRequires: %{blaslib}-devel BuildRequires: rubygem-asciidoctor # The program queries $HOSTNAME at runtime and so fails to run in mock without this BuildRequires: hostname -# New in 6.5.0 BuildRequires: mctc-lib-devel BuildRequires: test-drive-devel +BuildRequires: multicharge-devel +BuildRequires: dftd4-devel # Tests fail on s390x for some reason ExcludeArch: s390x @@ -74,7 +75,8 @@ This package contains development headers for xtb. %build export FFLAGS="%{optflags} -I%{_fmoddir} -fPIC" export FCLAGS="%{optflags} -I%{_fmoddir} -fPIC" -%meson -Dlapack=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtblite=disabled +# TODO: tblite and cpcm-x support should ideally be turned on, but the packages are not yet in Fedora +%meson -Dlapack=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtblite=disabled -Dcpcmx=disabled date=$(date) # Create customized Fedora versioning cat > %{_vpath_builddir}/xtb_version.fh < Date: Sun, 19 Jan 2025 16:22:10 +0000 Subject: [PATCH 07/14] 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 08/14] 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=$(date) From 484f4ce5c774442c95d66a1992eb5b9018f4b0eb Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 25 Jul 2025 21:06:37 +0000 Subject: [PATCH 09/14] Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index a6fd834..abb57d2 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 2%{?dist} +Release: 3%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -137,6 +137,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Fri Jul 25 2025 Fedora Release Engineering - 6.7.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild + * Sun Jan 19 2025 Fedora Release Engineering - 6.7.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild From 82fe465c6d6b30e0b78cca00b401874ba3dd8f2e Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 15 Sep 2025 11:18:10 +0000 Subject: [PATCH 10/14] Include workaround from BZ#2390464 --- xtb.spec | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index abb57d2..6e28d08 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 3%{?dist} +Release: 4%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -87,6 +87,8 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}" character(len=*),parameter :: date = "$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 11/14] 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 12/14] 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 13/14] 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 14/14] 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