From 0a7d719ba29335537d319808cbecd5fffe882c73 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 22 Jan 2022 05:33:51 +0000 Subject: [PATCH 01/28] - Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 5fdd568..f2a6aec 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.4.1 -Release: 3%{?dist} +Release: 4%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -128,6 +128,9 @@ export HOSTNAME=$(hostname) %{_libdir}/pkgconfig/xtb.pc %changelog +* 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 From eaa7fcbae0909cf060a849ff45889b3c3cf99b9e Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 17 Jun 2022 01:55:08 +0000 Subject: [PATCH 02/28] Update to 6.5.0. --- xtb.spec | 22 +++++++++++++++------- 1 file changed, 15 insertions(+), 7 deletions(-) diff --git a/xtb.spec b/xtb.spec index f2a6aec..86f48d8 100644 --- a/xtb.spec +++ b/xtb.spec @@ -9,8 +9,8 @@ %endif Name: xtb -Version: 6.4.1 -Release: 4%{?dist} +Version: 6.5.0 +Release: 1%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -18,10 +18,10 @@ Source0: https://github.com/grimme-lab/xtb/archive/v%{version}/xtb-%{vers # 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 # Add sanity checks to environment variables, https://github.com/grimme-lab/xtb/pull/317 Patch4: xtb-6.3.2-environment.patch +# Find test-drive +Patch5: https://github.com/grimme-lab/xtb/pull/633.patch BuildRequires: gcc-gfortran BuildRequires: meson @@ -31,6 +31,9 @@ BuildRequires: %{blaslib}-devel BuildRequires: rubygem-asciidoctor # The program queries $HOSTNAME at runtime and so fails to run in mock without this BuildRequires: hostname +# New in 6.5.0 +BuildRequires: mctc-lib-devel +BuildRequires: test-drive-devel # Tests fail on s390x for some reason ExcludeArch: s390x @@ -68,11 +71,14 @@ This package contains development headers for xtb. %prep %setup -q %patch0 -p1 -b .fedoraver -%patch2 -p1 -b .lapack %patch4 -p1 -b .env +%patch5 -p1 -b .testdrive %build -%meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dtest_timeout=2000 +export FFLAGS="%{optflags} -I%{_fmoddir} -fPIE" +export FCLAGS="%{optflags} -I%{_fmoddir} -fPIE" +#meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} -Dfortran_args=-fexternal-blas +%meson -Dla_backend=custom -Dcustom_libraries=%{blaslib}%{blasvar} date=$(date) # Create customized Fedora versioning cat > %{_vpath_builddir}/xtb_version.fh < - 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 From c3676d81a5e2f8dfc7cff9e547d7dd34f4f4288f Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 17 Jun 2022 01:55:57 +0000 Subject: [PATCH 03/28] Update sources --- .gitignore | 1 + 633.patch | 39 +++++++++++++++++++++++++++++++++++++++ sources | 2 +- 3 files changed, 41 insertions(+), 1 deletion(-) create mode 100644 633.patch diff --git a/.gitignore b/.gitignore index 92c8b0f..5aa46f0 100644 --- a/.gitignore +++ b/.gitignore @@ -3,3 +3,4 @@ /xtb-6.3.3.tar.gz /xtb-6.4.0.tar.gz /xtb-6.4.1.tar.gz +/xtb-6.5.0.tar.gz diff --git a/633.patch b/633.patch new file mode 100644 index 0000000..9b98400 --- /dev/null +++ b/633.patch @@ -0,0 +1,39 @@ +From 8dca2ea8365fdcf602656e1ff512d9ce96d12002 Mon Sep 17 00:00:00 2001 +From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> +Date: Tue, 24 May 2022 19:00:53 +0200 +Subject: [PATCH] Allow finding of installed test-drive dependencies + +--- + test/unit/meson.build | 8 ++++---- + 1 file changed, 4 insertions(+), 4 deletions(-) + +diff --git a/test/unit/meson.build b/test/unit/meson.build +index 8a3504ca3..46095d08b 100644 +--- a/test/unit/meson.build ++++ b/test/unit/meson.build +@@ -15,10 +15,11 @@ + # You should have received a copy of the GNU Lesser General Public License + # along with xtb. If not, see . + +-# Create test-drive as subproject for testing +-testdrive_prj = subproject( ++# Find test-drive dependency for testing ++testdrive_dep = dependency( + 'test-drive', + version: '>=0.3', ++ fallback: ['test-drive', 'testdrive_dep'], + required: not meson.is_subproject(), + default_options: [ + 'default_library=static', +@@ -26,10 +27,9 @@ testdrive_prj = subproject( + ], + ) + # If we do not find test-drive and are a subproject, we just skip testing +-if not testdrive_prj.found() ++if not testdrive_dep.found() + subdir_done() + endif +-testdrive_dep = testdrive_prj.get_variable('testdrive_dep') + + tests = [ + 'atomlist', diff --git a/sources b/sources index 47fee0e..93080f8 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.4.1.tar.gz) = b1a9c0ac89a593558564ea336eee1a11ff772fbd29ef881085ff90e1b5ae890ad4f0b3f22e7ae1c14d75009ce4d7b848ab7820450cf2248f96c5e861d9487405 +SHA512 (xtb-6.5.0.tar.gz) = 84b09d703e0243e132fdc33976869c71b751780e9f2404e6d503060fc7a2df6e4598181c1f471a426d05b9c777751a1134b42f437a0522cac33ce4b2f16d4e19 From ba4bd285f5e2d010725761aced8bdebaea1562a1 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 23 Jul 2022 13:35:34 +0000 Subject: [PATCH 04/28] Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 86f48d8..aa1d28c 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.5.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -133,6 +133,9 @@ export HOSTNAME=$(hostname) %{_libdir}/pkgconfig/xtb.pc %changelog +* Sat Jul 23 2022 Fedora Release Engineering - 6.5.0-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild + * Mon May 16 2022 Susi Lehtola - 6.5.0-1 - Update to 6.5.0. From d99a56af92f8c169647feee1b2872d406073b017 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 2 Aug 2022 17:59:48 +0000 Subject: [PATCH 05/28] Update to 6.5.1. --- .gitignore | 1 + sources | 2 +- xtb.spec | 7 +++++-- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 5aa46f0..91f6bed 100644 --- a/.gitignore +++ b/.gitignore @@ -4,3 +4,4 @@ /xtb-6.4.0.tar.gz /xtb-6.4.1.tar.gz /xtb-6.5.0.tar.gz +/xtb-6.5.1.tar.gz diff --git a/sources b/sources index 93080f8..bd7c88f 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.5.0.tar.gz) = 84b09d703e0243e132fdc33976869c71b751780e9f2404e6d503060fc7a2df6e4598181c1f471a426d05b9c777751a1134b42f437a0522cac33ce4b2f16d4e19 +SHA512 (xtb-6.5.1.tar.gz) = fcf1e576ab4cf1665ba65b69c57982dba7aa27d03ef511f44aeb88374409f08b450f90ede3febb61fee45929f34aa48bd3db3a4c52c1d9f658915c1b5b5ea7cf diff --git a/xtb.spec b/xtb.spec index aa1d28c..7b71d01 100644 --- a/xtb.spec +++ b/xtb.spec @@ -9,8 +9,8 @@ %endif Name: xtb -Version: 6.5.0 -Release: 2%{?dist} +Version: 6.5.1 +Release: 1%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -133,6 +133,9 @@ export HOSTNAME=$(hostname) %{_libdir}/pkgconfig/xtb.pc %changelog +* 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 From 07b328852b0381f5a354e1c119affed0325eedd8 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 2 Aug 2022 18:13:20 +0000 Subject: [PATCH 06/28] More changes --- 633.patch | 39 --------------------------------------- xtb-6.3.1-lapack.patch | 12 ------------ xtb-6.3.2-fedora.patch | 13 ------------- xtb-6.5.1-fedora.patch | 13 +++++++++++++ xtb.spec | 5 +---- 5 files changed, 14 insertions(+), 68 deletions(-) delete mode 100644 633.patch delete mode 100644 xtb-6.3.1-lapack.patch delete mode 100644 xtb-6.3.2-fedora.patch create mode 100644 xtb-6.5.1-fedora.patch diff --git a/633.patch b/633.patch deleted file mode 100644 index 9b98400..0000000 --- a/633.patch +++ /dev/null @@ -1,39 +0,0 @@ -From 8dca2ea8365fdcf602656e1ff512d9ce96d12002 Mon Sep 17 00:00:00 2001 -From: Sebastian Ehlert <28669218+awvwgk@users.noreply.github.com> -Date: Tue, 24 May 2022 19:00:53 +0200 -Subject: [PATCH] Allow finding of installed test-drive dependencies - ---- - test/unit/meson.build | 8 ++++---- - 1 file changed, 4 insertions(+), 4 deletions(-) - -diff --git a/test/unit/meson.build b/test/unit/meson.build -index 8a3504ca3..46095d08b 100644 ---- a/test/unit/meson.build -+++ b/test/unit/meson.build -@@ -15,10 +15,11 @@ - # You should have received a copy of the GNU Lesser General Public License - # along with xtb. If not, see . - --# Create test-drive as subproject for testing --testdrive_prj = subproject( -+# Find test-drive dependency for testing -+testdrive_dep = dependency( - 'test-drive', - version: '>=0.3', -+ fallback: ['test-drive', 'testdrive_dep'], - required: not meson.is_subproject(), - default_options: [ - 'default_library=static', -@@ -26,10 +27,9 @@ testdrive_prj = subproject( - ], - ) - # If we do not find test-drive and are a subproject, we just skip testing --if not testdrive_prj.found() -+if not testdrive_dep.found() - subdir_done() - endif --testdrive_dep = testdrive_prj.get_variable('testdrive_dep') - - tests = [ - 'atomlist', 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.spec b/xtb.spec index 7b71d01..06d052e 100644 --- a/xtb.spec +++ b/xtb.spec @@ -17,11 +17,9 @@ 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 +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 -# Find test-drive -Patch5: https://github.com/grimme-lab/xtb/pull/633.patch BuildRequires: gcc-gfortran BuildRequires: meson @@ -72,7 +70,6 @@ This package contains development headers for xtb. %setup -q %patch0 -p1 -b .fedoraver %patch4 -p1 -b .env -%patch5 -p1 -b .testdrive %build export FFLAGS="%{optflags} -I%{_fmoddir} -fPIE" From 3ccdb86c183530b7268d1851627b08de61ec3529 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 2 Aug 2022 22:01:45 +0000 Subject: [PATCH 07/28] Fix test failure --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index 06d052e..a4ab34c 100644 --- a/xtb.spec +++ b/xtb.spec @@ -105,7 +105,10 @@ EOF %check # Set missing environment variable export HOSTNAME=$(hostname) -%meson_test +# 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 %files # LGPLv3+ license is stated at bottom of README.md From c4ce6eec95684124d2f639573a2f7ea6ab28ca61 Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 21 Jan 2023 07:55:31 +0000 Subject: [PATCH 08/28] Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index a4ab34c..dd48ea8 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.5.1 -Release: 1%{?dist} +Release: 2%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -133,6 +133,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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. From 99e1dbe7818dc3355893d251647e7295850c21d1 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Wed, 15 Mar 2023 18:03:45 +0000 Subject: [PATCH 09/28] Update to 6.6.0. --- .gitignore | 1 + sources | 2 +- xtb.spec | 7 +++++-- 3 files changed, 7 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 91f6bed..9124802 100644 --- a/.gitignore +++ b/.gitignore @@ -5,3 +5,4 @@ /xtb-6.4.1.tar.gz /xtb-6.5.0.tar.gz /xtb-6.5.1.tar.gz +/xtb-6.6.0.tar.gz diff --git a/sources b/sources index bd7c88f..66d9a67 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.5.1.tar.gz) = fcf1e576ab4cf1665ba65b69c57982dba7aa27d03ef511f44aeb88374409f08b450f90ede3febb61fee45929f34aa48bd3db3a4c52c1d9f658915c1b5b5ea7cf +SHA512 (xtb-6.6.0.tar.gz) = 48d784cdad30561dc9df4ddf4f94f68d7ea9b4422f3744f663ee4069325ab8f1e3d821bb0299ac376944e2ec5b9d6b9f99c0493ffb6039ff356d2d01936b76b5 diff --git a/xtb.spec b/xtb.spec index dd48ea8..9497ff4 100644 --- a/xtb.spec +++ b/xtb.spec @@ -9,8 +9,8 @@ %endif Name: xtb -Version: 6.5.1 -Release: 2%{?dist} +Version: 6.6.0 +Release: 1%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -133,6 +133,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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 From 8b788f779f2adae090feca04b2136f2e5cb76cdd Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Wed, 15 Mar 2023 18:03:55 +0000 Subject: [PATCH 10/28] Update to 6.6.0. From 9dc80e5cd1ab11de6fed70fd8069783968433430 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Wed, 15 Mar 2023 18:38:09 +0000 Subject: [PATCH 11/28] Fix build --- xtb-6.6.0-meson.patch | 22 ++++++++++++++++++++++ xtb.spec | 10 ++++++---- 2 files changed, 28 insertions(+), 4 deletions(-) create mode 100644 xtb-6.6.0-meson.patch diff --git a/xtb-6.6.0-meson.patch b/xtb-6.6.0-meson.patch new file mode 100644 index 0000000..e018c1c --- /dev/null +++ b/xtb-6.6.0-meson.patch @@ -0,0 +1,22 @@ +commit 6b0784b351a7bdfa11cd17dabb2464b57f107146 +Author: Susi Lehtola +Date: Wed Mar 15 20:18:24 2023 +0200 + + Restore support for custom lapack backend + +diff --git a/meson/meson.build b/meson/meson.build +index 16bba99..7c31927 100644 +--- a/meson/meson.build ++++ b/meson/meson.build +@@ -146,6 +146,11 @@ elif lapack_vendor == 'openblas' + lib_deps += lapack_dep + endif + ++elif lapack_vendor == 'custom' ++ foreach lib: get_option('custom_libraries') ++ lib_deps += fc.find_library(lib) ++ endforeach ++ + else + lapack_dep = dependency('lapack', required: false) + if not lapack_dep.found() diff --git a/xtb.spec b/xtb.spec index 9497ff4..cad6f89 100644 --- a/xtb.spec +++ b/xtb.spec @@ -20,6 +20,8 @@ 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 +# Restore support for custom lapack backend, https://github.com/grimme-lab/xtb/pull/785 +Patch5: xtb-6.6.0-meson.patch BuildRequires: gcc-gfortran BuildRequires: meson @@ -70,12 +72,12 @@ This package contains development headers for xtb. %setup -q %patch0 -p1 -b .fedoraver %patch4 -p1 -b .env +%patch5 -p1 -b .lapack %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="%{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 < Date: Sat, 22 Jul 2023 19:20:49 +0000 Subject: [PATCH 12/28] Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild Signed-off-by: Fedora Release Engineering --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index cad6f89..d52e37a 100644 --- a/xtb.spec +++ b/xtb.spec @@ -10,7 +10,7 @@ Name: xtb Version: 6.6.0 -Release: 1%{?dist} +Release: 2%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -135,6 +135,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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. From 15aa4d8cacfa78fa9120429785dd9cd81a8ff269 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 14 Aug 2023 17:09:12 +0000 Subject: [PATCH 13/28] Update to 6.6.1. --- .gitignore | 1 + sources | 2 +- xtb.spec | 13 ++++++++----- 3 files changed, 10 insertions(+), 6 deletions(-) diff --git a/.gitignore b/.gitignore index 9124802..03aa02f 100644 --- a/.gitignore +++ b/.gitignore @@ -6,3 +6,4 @@ /xtb-6.5.0.tar.gz /xtb-6.5.1.tar.gz /xtb-6.6.0.tar.gz +/xtb-6.6.1.tar.gz diff --git a/sources b/sources index 66d9a67..119d811 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (xtb-6.6.0.tar.gz) = 48d784cdad30561dc9df4ddf4f94f68d7ea9b4422f3744f663ee4069325ab8f1e3d821bb0299ac376944e2ec5b9d6b9f99c0493ffb6039ff356d2d01936b76b5 +SHA512 (xtb-6.6.1.tar.gz) = 0a5b05be23fbc58f4c74abd6b0a10e5eb9a300b85cc065b9b6ef3d8e25cabfc04ee55ae2eafb6adaead6beddd1a8958ed547e1631131db0b71f1157c2df72dc2 diff --git a/xtb.spec b/xtb.spec index d52e37a..f36075d 100644 --- a/xtb.spec +++ b/xtb.spec @@ -9,8 +9,8 @@ %endif Name: xtb -Version: 6.6.0 -Release: 2%{?dist} +Version: 6.6.1 +Release: 1%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPLv3+ URL: https://github.com/grimme-lab/xtb/ @@ -70,9 +70,9 @@ This package contains development headers for xtb. %prep %setup -q -%patch0 -p1 -b .fedoraver -%patch4 -p1 -b .env -%patch5 -p1 -b .lapack +%patch 0 -p1 -b .fedoraver +%patch 4 -p1 -b .env +%patch 5 -p1 -b .lapack %build export FFLAGS="%{optflags} -I%{_fmoddir} -fPIC" @@ -135,6 +135,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* 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 From 1b5e84693063a65057264b54cb099b89441198ef Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 14 Aug 2023 17:57:57 +0000 Subject: [PATCH 14/28] Drop deprecated patch --- xtb-6.6.0-meson.patch | 22 ---------------------- xtb.spec | 3 --- 2 files changed, 25 deletions(-) delete mode 100644 xtb-6.6.0-meson.patch diff --git a/xtb-6.6.0-meson.patch b/xtb-6.6.0-meson.patch deleted file mode 100644 index e018c1c..0000000 --- a/xtb-6.6.0-meson.patch +++ /dev/null @@ -1,22 +0,0 @@ -commit 6b0784b351a7bdfa11cd17dabb2464b57f107146 -Author: Susi Lehtola -Date: Wed Mar 15 20:18:24 2023 +0200 - - Restore support for custom lapack backend - -diff --git a/meson/meson.build b/meson/meson.build -index 16bba99..7c31927 100644 ---- a/meson/meson.build -+++ b/meson/meson.build -@@ -146,6 +146,11 @@ elif lapack_vendor == 'openblas' - lib_deps += lapack_dep - endif - -+elif lapack_vendor == 'custom' -+ foreach lib: get_option('custom_libraries') -+ lib_deps += fc.find_library(lib) -+ endforeach -+ - else - lapack_dep = dependency('lapack', required: false) - if not lapack_dep.found() diff --git a/xtb.spec b/xtb.spec index f36075d..3482fb2 100644 --- a/xtb.spec +++ b/xtb.spec @@ -20,8 +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 -# Restore support for custom lapack backend, https://github.com/grimme-lab/xtb/pull/785 -Patch5: xtb-6.6.0-meson.patch BuildRequires: gcc-gfortran BuildRequires: meson @@ -72,7 +70,6 @@ This package contains development headers for xtb. %setup -q %patch 0 -p1 -b .fedoraver %patch 4 -p1 -b .env -%patch 5 -p1 -b .lapack %build export FFLAGS="%{optflags} -I%{_fmoddir} -fPIC" From 6076bd5ccfb470c3e8c920d8afd6bb249832149b Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Sat, 27 Jan 2024 10:18:58 +0000 Subject: [PATCH 15/28] 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 16/28] 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 17/28] 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 18/28] 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 19/28] 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 20/28] 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 21/28] 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 22/28] 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=$(date) From 484f4ce5c774442c95d66a1992eb5b9018f4b0eb Mon Sep 17 00:00:00 2001 From: Fedora Release Engineering Date: Fri, 25 Jul 2025 21:06:37 +0000 Subject: [PATCH 23/28] Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild --- xtb.spec | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index a6fd834..abb57d2 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 2%{?dist} +Release: 3%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -137,6 +137,9 @@ export OMP_NUM_THREADS=1 %{_libdir}/pkgconfig/xtb.pc %changelog +* Fri Jul 25 2025 Fedora Release Engineering - 6.7.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild + * Sun Jan 19 2025 Fedora Release Engineering - 6.7.1-2 - Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild From 82fe465c6d6b30e0b78cca00b401874ba3dd8f2e Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 15 Sep 2025 11:18:10 +0000 Subject: [PATCH 24/28] Include workaround from BZ#2390464 --- xtb.spec | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/xtb.spec b/xtb.spec index abb57d2..6e28d08 100644 --- a/xtb.spec +++ b/xtb.spec @@ -13,7 +13,7 @@ Name: xtb Version: 6.7.1 -Release: 3%{?dist} +Release: 4%{?dist} Summary: Semiempirical Extended Tight-Binding Program Package License: LGPL-3.0-or-later URL: https://github.com/grimme-lab/xtb/ @@ -87,6 +87,8 @@ character(len=*),parameter :: version = "%{version}-%{release}%{dist}" character(len=*),parameter :: date = "$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 25/28] 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 26/28] 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 27/28] 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 28/28] 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