.gitignore

@@ -3,8 +3,3 @@
 /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

sources

@@ -1 +1 @@
-SHA512 (xtb-6.7.1.tar.gz) = b14d3a2965f2c5fa9faa25326d13e6f53f0b9df82141928e11de929a13c490673f5f209e26f7c9907073ee8da1a55d13473c06d9a3b079afed0dd5296ba051b5
+SHA512 (xtb-6.4.1.tar.gz) = b1a9c0ac89a593558564ea336eee1a11ff772fbd29ef881085ff90e1b5ae890ad4f0b3f22e7ae1c14d75009ce4d7b848ab7820450cf2248f96c5e861d9487405

xtb-6.3.1-lapack.patch

@@ -0,0 +1,12 @@
+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')

xtb-6.3.2-fedora.patch

@@ -0,0 +1,13 @@
+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'),

xtb-6.5.1-fedora.patch

@@ -1,13 +0,0 @@
-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'),

xtb-6.7.1-formatting.patch

@@ -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 !

xtb.spec

@@ -8,23 +8,20 @@
 %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:        6.4.1
+Release:        3%{?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
 
 # Fedora versioning
-Patch0:         xtb-6.5.1-fedora.patch
+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
 # 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 +31,6 @@ 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
@@ -74,15 +67,12 @@ This package contains development headers for xtb.
 
 %prep
 %setup -q
-%patch 0 -p1 -b .fedoraver
-%patch 4 -p1 -b .env
-%patch 5 -p1 -b .formatting
+%patch0 -p1 -b .fedoraver
+%patch2 -p1 -b .lapack
+%patch4 -p1 -b .env
 
 %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
+%meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtest_timeout=2000
 date=$(date)
 # Create customized Fedora versioning
 cat > %{_vpath_builddir}/xtb_version.fh <<EOF
@@ -90,8 +80,6 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}"
 character(len=*),parameter :: date = "$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
@@ -112,12 +100,10 @@ setenv XTBPATH %{_datadir}/xtb
 EOF
 
 %check
+set
 # Set missing environment variable
 export HOSTNAME=$(hostname)
-# Turn off use of OpenMP parallelism since tests are already run in parallel
-export OMP_NUM_THREADS=1
-# Tests time out
-%meson_test --timeout-multiplier=10
+%meson_test
 
 %files
 # LGPLv3+ license is stated at bottom of README.md
@@ -142,63 +128,6 @@ export OMP_NUM_THREADS=1
 %{_libdir}/pkgconfig/xtb.pc
 
 %changelog
-* Fri Jul 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-7
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
-
-* Sat Jan 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-6
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
-
-* Sun Sep 21 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-5
-- Patch out formatting issue in code that causes a crash.
-
-* Mon Sep 15 2025 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-4
-- Fix FTBFS caused by lack of dependency tracking in meson (BZ #2390464)
-
-* Fri Jul 25 2025 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-3
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
-
-* Sun Jan 19 2025 Fedora Release Engineering <releng@fedoraproject.org> - 6.7.1-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
-
-* Fri Sep 13 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.7.1-1
-- Update to 6.7.1.
-
-* Sat Jul 20 2024 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.1-5
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
-
-* Wed Jul 17 2024 Miroslav Suchý <msuchy@redhat.com> - 6.6.1-4
-- convert license to SPDX
-
-* Mon Jan 29 2024 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.1-3
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
-
-* Sat Jan 27 2024 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.1-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
-
-* Mon Aug 14 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.6.1-1
-- Update to 6.6.1.
-
-* Sat Jul 22 2023 Fedora Release Engineering <releng@fedoraproject.org> - 6.6.0-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
-
-* Wed Mar 15 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.6.0-1
-- Update to 6.6.0.
-
-* Sat Jan 21 2023 Fedora Release Engineering <releng@fedoraproject.org> - 6.5.1-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
-
-* Tue Aug 02 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.5.1-1
-- Update to 6.5.1.
-
-* Sat Jul 23 2022 Fedora Release Engineering <releng@fedoraproject.org> - 6.5.0-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
-
-* Mon May 16 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 6.5.0-1
-- Update to 6.5.0.
-
-* Sat Jan 22 2022 Fedora Release Engineering <releng@fedoraproject.org> - 6.4.1-4
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
-
 * Fri Jul 23 2021 Fedora Release Engineering <releng@fedoraproject.org> - 6.4.1-3
 - Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild