diff --git a/.gitignore b/.gitignore index 92c8b0f..98100ba 100644 --- a/.gitignore +++ b/.gitignore @@ -3,3 +3,8 @@ /xtb-6.3.3.tar.gz /xtb-6.4.0.tar.gz /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 47fee0e..dfbc350 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.4.1.tar.gz) = b1a9c0ac89a593558564ea336eee1a11ff772fbd29ef881085ff90e1b5ae890ad4f0b3f22e7ae1c14d75009ce4d7b848ab7820450cf2248f96c5e861d9487405 +SHA512 (xtb-6.7.1.tar.gz) = b14d3a2965f2c5fa9faa25326d13e6f53f0b9df82141928e11de929a13c490673f5f209e26f7c9907073ee8da1a55d13473c06d9a3b079afed0dd5296ba051b5 diff --git a/xtb-6.3.1-lapack.patch b/xtb-6.3.1-lapack.patch deleted file mode 100644 index a0ba44e..0000000 --- a/xtb-6.3.1-lapack.patch +++ /dev/null @@ -1,12 +0,0 @@ -diff -up xtb-6.3.1/meson/meson.build.lapack xtb-6.3.1/meson/meson.build ---- xtb-6.3.1/meson/meson.build.lapack 2020-06-10 14:15:59.000000000 +0300 -+++ xtb-6.3.1/meson/meson.build 2020-06-18 13:24:17.844002456 +0300 -@@ -28,6 +28,8 @@ if fc.get_id() == 'gcc' - add_project_arguments('-fdefault-double-8', language: 'fortran') - add_project_arguments('-ffree-line-length-none', language: 'fortran') - add_project_arguments('-fbacktrace', language: 'fortran') -+ add_project_arguments('-frecursive', language: 'fortran') -+ add_project_arguments('-fexternal-blas', language: 'fortran') - elif fc.get_id() == 'intel' - add_project_arguments('-axAVX2', language: 'fortran') - add_project_arguments('-r8', language: 'fortran') diff --git a/xtb-6.3.2-fedora.patch b/xtb-6.3.2-fedora.patch deleted file mode 100644 index feec804..0000000 --- a/xtb-6.3.2-fedora.patch +++ /dev/null @@ -1,13 +0,0 @@ -diff -up xtb-6.3.2/meson.build.fedoraver xtb-6.3.2/meson.build ---- xtb-6.3.2/meson.build.fedoraver 2020-07-02 18:41:41.000000000 +0200 -+++ xtb-6.3.2/meson.build 2020-08-05 18:57:35.016053301 +0200 -@@ -49,9 +49,6 @@ config = configuration_data({ - 'description': 'Semiempirical Extended Tight-Binding Program Package', - 'version': meson.project_version(), - 'commit': commit, -- 'date': run_command(find_program('date'),'-I').stdout().strip(), -- 'author': run_command(find_program('whoami')).stdout().strip(), -- 'origin': run_command(find_program('hostname')).stdout().strip(), - 'prefix': get_option('prefix'), - 'mandir': get_option('mandir'), - 'bindir': get_option('bindir'), diff --git a/xtb-6.5.1-fedora.patch b/xtb-6.5.1-fedora.patch new file mode 100644 index 0000000..9f527cc --- /dev/null +++ b/xtb-6.5.1-fedora.patch @@ -0,0 +1,13 @@ +diff -up xtb-6.5.1/meson.build.fedoraver xtb-6.5.1/meson.build +--- xtb-6.5.1/meson.build.fedoraver 2022-08-02 18:10:17.034252504 +0000 ++++ xtb-6.5.1/meson.build 2022-08-02 18:11:19.065224884 +0000 +@@ -57,9 +57,6 @@ config = configuration_data({ + 'description': 'Semiempirical Extended Tight-Binding Program Package', + 'version': meson.project_version(), + 'commit': commit, +- 'date': run_command(python, '-c', 'import datetime; print(datetime.date.today().strftime("%Y-%m-%d"))').stdout().strip(), +- 'author': run_command(python, '-c', 'import getpass; print(getpass.getuser())').stdout().strip(), +- 'origin': run_command(python, '-c', 'import socket; print(socket.gethostname())').stdout().strip(), + 'prefix': get_option('prefix'), + 'mandir': get_option('mandir'), + 'bindir': get_option('bindir'), 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 5fdd568..915cd06 100644 --- a/xtb.spec +++ b/xtb.spec @@ -8,20 +8,23 @@ %global blasvar o %endif +# avoid bash/tcsh dependencies from config_env scripts +%global __requires_exclude_from ^%{_datadir}/xtb/.*$ + Name: xtb -Version: 6.4.1 -Release: 3%{?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 # Fedora versioning -Patch0: xtb-6.3.2-fedora.patch -# Use LAPACK for matmul; https://github.com/grimme-lab/xtb/pull/266 -Patch2: xtb-6.3.1-lapack.patch +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 @@ -31,6 +34,10 @@ BuildRequires: %{blaslib}-devel BuildRequires: rubygem-asciidoctor # The program queries $HOSTNAME at runtime and so fails to run in mock without this BuildRequires: hostname +BuildRequires: mctc-lib-devel +BuildRequires: test-drive-devel +BuildRequires: multicharge-devel +BuildRequires: dftd4-devel # Tests fail on s390x for some reason ExcludeArch: s390x @@ -67,12 +74,15 @@ This package contains development headers for xtb. %prep %setup -q -%patch0 -p1 -b .fedoraver -%patch2 -p1 -b .lapack -%patch4 -p1 -b .env +%patch 0 -p1 -b .fedoraver +%patch 4 -p1 -b .env +%patch 5 -p1 -b .formatting %build -%meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtest_timeout=2000 +export FFLAGS="$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 + +* Tue Aug 02 2022 Susi Lehtola - 6.5.1-1 +- Update to 6.5.1. + +* Sat Jul 23 2022 Fedora Release Engineering - 6.5.0-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild + +* Mon May 16 2022 Susi Lehtola - 6.5.0-1 +- Update to 6.5.0. + +* Sat Jan 22 2022 Fedora Release Engineering - 6.4.1-4 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild + * Fri Jul 23 2021 Fedora Release Engineering - 6.4.1-3 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild