diff --git a/.gitignore b/.gitignore index 98100ba..03aa02f 100644 --- a/.gitignore +++ b/.gitignore @@ -7,4 +7,3 @@ /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 dfbc350..119d811 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.7.1.tar.gz) = b14d3a2965f2c5fa9faa25326d13e6f53f0b9df82141928e11de929a13c490673f5f209e26f7c9907073ee8da1a55d13473c06d9a3b079afed0dd5296ba051b5 +SHA512 (xtb-6.6.1.tar.gz) = 0a5b05be23fbc58f4c74abd6b0a10e5eb9a300b85cc065b9b6ef3d8e25cabfc04ee55ae2eafb6adaead6beddd1a8958ed547e1631131db0b71f1157c2df72dc2 diff --git a/xtb-6.7.1-formatting.patch b/xtb-6.7.1-formatting.patch deleted file mode 100644 index 3616c9a..0000000 --- a/xtb-6.7.1-formatting.patch +++ /dev/null @@ -1,12 +0,0 @@ -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 915cd06..3482fb2 100644 --- a/xtb.spec +++ b/xtb.spec @@ -8,14 +8,11 @@ %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: 7%{?dist} +Version: 6.6.1 +Release: 1%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package -License: LGPL-3.0-or-later +License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ Source0: https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{version}.tar.gz @@ -23,8 +20,6 @@ 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 @@ -34,10 +29,9 @@ BuildRequires: %{blaslib}-devel BuildRequires: rubygem-asciidoctor # The program queries $HOSTNAME at runtime and so fails to run in mock without this BuildRequires: hostname +# New in 6.5.0 BuildRequires: mctc-lib-devel BuildRequires: test-drive-devel -BuildRequires: multicharge-devel -BuildRequires: dftd4-devel # Tests fail on s390x for some reason ExcludeArch: s390x @@ -76,13 +70,11 @@ This package contains development headers for xtb. %setup -q %patch 0 -p1 -b .fedoraver %patch 4 -p1 -b .env -%patch 5 -p1 -b .formatting %build -export FFLAGS="$FFLAGS -fPIC" -export FCFLAGS="$FCFLAGS -fPIC" -# TODO: tblite and cpcm-x support should ideally be turned on, but the packages are not yet in Fedora -%meson -Dlapack=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtblite=disabled -Dcpcmx=disabled +export FFLAGS="%{optflags} -I%{_fmoddir} -fPIC" +export FCLAGS="%{optflags} -I%{_fmoddir} -fPIC" +%meson -Dlapack=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtblite=disabled date=$(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.