diff --git a/.gitignore b/.gitignore index 91f6bed..98100ba 100644 --- a/.gitignore +++ b/.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 diff --git a/sources b/sources index bd7c88f..dfbc350 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.5.1.tar.gz) = fcf1e576ab4cf1665ba65b69c57982dba7aa27d03ef511f44aeb88374409f08b450f90ede3febb61fee45929f34aa48bd3db3a4c52c1d9f658915c1b5b5ea7cf +SHA512 (xtb-6.7.1.tar.gz) = b14d3a2965f2c5fa9faa25326d13e6f53f0b9df82141928e11de929a13c490673f5f209e26f7c9907073ee8da1a55d13473c06d9a3b079afed0dd5296ba051b5 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 ! diff --git a/xtb.spec b/xtb.spec index dd48ea8..915cd06 100644 --- a/xtb.spec +++ b/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 < - 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 + +* 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 + +* 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. + +* 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 + +* 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 + +* Mon Aug 14 2023 Susi Lehtola - 6.6.1-1 +- Update to 6.6.1. + +* Sat Jul 22 2023 Fedora Release Engineering - 6.6.0-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild + +* Wed Mar 15 2023 Susi Lehtola - 6.6.0-1 +- Update to 6.6.0. + * Sat Jan 21 2023 Fedora Release Engineering - 6.5.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild