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From: Packit <hello@packit.dev>
To: git-commits@fedoraproject.org
Subject: [rpms/cp2k] rawhide: Update to 2026.2 upstream release
Date: Mon, 27 Jul 2026 07:59:41 GMT [thread overview]
Message-ID: <178513918112.1.11046451268028450092.rpms-cp2k-7d18e6cc033d@fedoraproject.org> (raw)
A new commit has been pushed.
Repo : rpms/cp2k
Branch : rawhide
Commit : 7d18e6cc033dabdf55f07fca63a262dcc6fd481b
Author : Packit <hello@packit.dev>
Date : 2026-07-21T16:56:36+02:00
Stats : +33/-81 in 4 file(s)
URL : https://src.fedoraproject.org/rpms/cp2k/c/7d18e6cc033dabdf55f07fca63a262dcc6fd481b?branch=rawhide
Log:
Update to 2026.2 upstream release
Upstream tag: v2026.2
Upstream commit: 67b5da87
Commit authored by Packit automation (https://packit.dev/)
---
diff --git a/3968.patch b/3968.patch
deleted file mode 100644
index fa2df07..0000000
--- a/3968.patch
+++ /dev/null
@@ -1,33 +0,0 @@
-From 3b8b8b887636e966f570c91d6f9b8fef2f659702 Mon Sep 17 00:00:00 2001
-From: Matthias Krack <matthias.krack@psi.ch>
-Date: Tue, 11 Feb 2025 21:37:20 +0100
-Subject: [PATCH] Try to fix #3959
-
----
- src/nnp_force.F | 6 +++---
- 1 file changed, 3 insertions(+), 3 deletions(-)
-
-diff --git a/src/nnp_force.F b/src/nnp_force.F
-index 1648d2d47b..790a14230f 100644
---- a/src/nnp_force.F
-+++ b/src/nnp_force.F
-@@ -386,7 +386,7 @@ SUBROUTINE nnp_print_energies(nnp, unit_nr, file_is_new)
- INTEGER, INTENT(IN) :: unit_nr
- LOGICAL, INTENT(IN) :: file_is_new
-
-- CHARACTER(len=default_path_length) :: fmt_string
-+ CHARACTER(LEN=12) :: fmt_string
- INTEGER :: i
- REAL(KIND=dp) :: std
-
-@@ -399,8 +399,8 @@ SUBROUTINE nnp_print_energies(nnp, unit_nr, file_is_new)
- WRITE (unit_nr, "(A)") ""
- END IF
-
-- fmt_string = "(2X,2(F20.9))"
-- WRITE (fmt_string, "(A,I3,A)") "(2X", nnp%n_committee + 2, "(F20.9))"
-+ fmt_string = "(2X, F20.9)"
-+ WRITE (UNIT=fmt_string(5:6), FMT="(I2)") nnp%n_committee + 2
- std = SUM((SUM(nnp%atomic_energy, 1) - nnp%nnp_potential_energy)**2)
- std = std/REAL(nnp%n_committee, dp)
- std = SQRT(std)
diff --git a/3972.patch b/3972.patch
deleted file mode 100644
index 2ebbc0a..0000000
--- a/3972.patch
+++ /dev/null
@@ -1,20 +0,0 @@
-From a494f269fdf9c617c608222b860f8d5c115bae6d Mon Sep 17 00:00:00 2001
-From: Matthias Krack <matthias.krack@psi.ch>
-Date: Wed, 12 Feb 2025 08:24:11 +0100
-Subject: [PATCH] Adapt test tolerance
-
----
- tests/QS/regtest-rel/TEST_FILES | 2 +-
- 1 file changed, 1 insertion(+), 1 deletion(-)
-
-diff --git a/tests/QS/regtest-rel/TEST_FILES b/tests/QS/regtest-rel/TEST_FILES
-index 1e85b52703..72c30fef13 100644
---- a/tests/QS/regtest-rel/TEST_FILES
-+++ b/tests/QS/regtest-rel/TEST_FILES
-@@ -6,5 +6,5 @@ h2o-2.inp 1 1E-12
- h2o-3.inp 1 7e-11 -75.94409355435376
- h2o-4.inp 1 6e-11 -75.95928403905509
- h2o-5.inp 1 1E-10 -75.51398967168370
--Hg_rel.inp 1 5e-11 -19596.665356255707593
-+Hg_rel.inp 1 1e-10 -19596.665356255707593
- #EOF
diff --git a/cp2k.spec b/cp2k.spec
index fdc589f..5547dd2 100644
--- a/cp2k.spec
+++ b/cp2k.spec
@@ -1,22 +1,17 @@
# libxsmm is designed for x86_64 architectures only, see project's README
-%bcond libxsmm %[ "%{_arch}" == "x86_64" ]
+# %bcond libxs %[ "%{_arch}" == "x86_64" ]
# Disable LTO due to https://bugzilla.redhat.com/show_bug.cgi?id=2243158
%global _lto_cflags %nil
Name: cp2k
-Version: 2025.1
+Version: 2026.2
Release: %autorelease
Summary: Ab Initio Molecular Dynamics
License: GPL-2.0-or-later
URL: https://www.cp2k.org/
Source0: https://github.com/cp2k/cp2k/releases/download/v%{version}/cp2k-%{version}.tar.bz2
-# Fix testsuite
-Patch: https://github.com/cp2k/cp2k/pull/3968.patch
-# Adjust test tolerances
-Patch: https://github.com/cp2k/cp2k/pull/3972.patch
-
# Drop 32bit architectures
# Flaky MPI issues on s390x, and upstream do not officially support it yet
# https://github.com/cp2k/cp2k/issues/3362
@@ -32,10 +27,11 @@ BuildRequires: python3-fypp
# Project dependencies
BuildRequires: flexiblas-devel
BuildRequires: cmake(DBCSR)
+BuildRequires: cmake(libint2)
BuildRequires: pkgconfig(fftw3)
-%if %{with libxsmm}
-BuildRequires: pkgconfig(libxsmm)
-%endif
+# %if %{with libxs}
+# BuildRequires: pkgconfig(libxsmm)
+# %endif
# cmake(Libxc) technically fails
# https://github.com/cp2k/cp2k/issues/3767
BuildRequires: libxc-devel
@@ -130,7 +126,6 @@ developing applications that use %{name}.
%prep
%autosetup -p1
rm tools/build_utils/fypp
-rm -r exts/dbcsr
# $MPI_SUFFIX will be evaluated in the loops below, set by mpi modules
%global _vpath_builddir %{_vendor}-%{_target_os}-build${MPI_SUFFIX:-_serial}
@@ -139,32 +134,37 @@ rm -r exts/dbcsr
%build
cmake_common_args=(
"-G Ninja"
- "-DCP2K_DEBUG_MODE:BOOL=OFF"
+ "-DCMAKE_BUILD_TYPE:STRING=Generic"
"-DCP2K_BLAS_VENDOR:STRING=FlexiBLAS"
+ "-DCP2K_USE_EVERYTHING:BOOL=OFF"
"-DCP2K_USE_STATIC_BLAS:BOOL=OFF"
# Dependencies equivalent with Default
"-DCP2K_USE_FFTW3:BOOL=ON"
- "-DCP2K_USE_COSMA:BOOL=OFF" # Not packaged
- "-DCP2K_USE_LIBXSMM:BOOL=%{?with_libxsmm:ON}%{?without_libxsmm:OFF}"
+ "-DCP2K_USE_LIBINT2:BOOL=ON"
"-DCP2K_USE_LIBXC:BOOL=ON"
- "-DCP2K_USE_LIBINT2:BOOL=OFF" # Detection is broken
"-DCP2K_USE_SPGLIB:BOOL=ON"
+ # %if %{with libxs}
+ # "-DCP2K_USE_LIBXS:BOOL=ON"
+ # %else
+ "-DCP2K_USE_LIBXS:BOOL=OFF"
+ # %endif
)
for mpi in '' mpich openmpi; do
if [ -n "$mpi" ]; then
module load mpi/${mpi}-%{_arch}
cmake_mpi_args=(
"-DCMAKE_INSTALL_PREFIX:PATH=${MPI_HOME}"
+ "-DCMAKE_PREFIX_PATH:PATH=${MPI_HOME};%{_prefix}"
"-DCMAKE_INSTALL_Fortran_MODULES:PATH=${MPI_FORTRAN_MOD_DIR}/cp2k"
- "-DCMAKE_INSTALL_LIBDIR:PATH=lib"
- "-DCP2K_CMAKE_SUFFIX:STRING=${MPI_SUFFIX}"
"-DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data"
+ "-DCP2K_USE_MPI:BOOL=ON"
"-DCP2K_USE_MPI_F08:BOOL=ON"
)
else
cmake_mpi_args=(
- "-DCP2K_USE_MPI:BOOL=OFF"
"-DCMAKE_INSTALL_Fortran_MODULES:PATH=%{_fmoddir}/cp2k"
+ "-DCMAKE_INSTALL_LIBDIR:PATH=lib64"
+ "-DCP2K_USE_MPI:BOOL=OFF"
)
fi
@@ -188,30 +188,32 @@ rm -f %{_buildrootdir}/**/%{_bindir}/*_unittest.*
rm -f %{_buildrootdir}/**/%{_libdir}/openmpi/bin/*_unittest.*
rm -f %{_buildrootdir}/**/%{_libdir}/mpich/bin/*_unittest.*
-
%check
export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/data
# See %%_openmpi_load
export PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe
-test_common_args=(
- "--skip_regtests"
- "--ompthreads 2"
-)
for mpi in '' mpich openmpi ; do
if [ -n "$mpi" ]; then
# Another module load is done inside the do_regtest.sh. will use that instead
module load mpi/${mpi}-%{_arch}
bindir=${MPI_BIN}
libdir=${MPI_LIB}
+ test_common_args=(
+ "--skip_regtests"
+ "--ompthreads 2"
+ "--mpiranks 2")
# Note, final position arguments are also here
- test_mpi_args=(
- "--mpiranks 2"
+ final_args=(
"psmp"
)
else
bindir=%{_bindir}
libdir=%{_libdir}
- test_mpi_args=(
+ test_common_args=(
+ "--skip_regtests"
+ "--ompthreads 2"
+ )
+ final_args=(
"ssmp"
)
fi
@@ -220,7 +222,7 @@ for mpi in '' mpich openmpi ; do
# so the binary folder should point to the build directory
env PATH=%{buildroot}${bindir}:${PATH} \
LD_LIBRARY_PATH=%{buildroot}${libdir} \
- tests/do_regtest.py ${test_common_args[@]} %{_vpath_builddir}/bin ${test_mpi_args[@]}
+ tests/do_regtest.py ${test_common_args[@]} %{_vpath_builddir}/bin ${final_args[@]}
[ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
done
@@ -231,6 +233,7 @@ done
%files
%{_bindir}/cp2k.ssmp
+%{_bindir}/cp2k.sopt
%{_bindir}/dbm_miniapp.ssmp
%{_bindir}/dumpdcd.ssmp
%{_bindir}/graph.ssmp
@@ -247,6 +250,7 @@ done
%files openmpi
%{_libdir}/openmpi/bin/cp2k.psmp
+%{_libdir}/openmpi/bin/cp2k.popt
%{_libdir}/openmpi/bin/dumpdcd.psmp
%{_libdir}/openmpi/bin/dbm_miniapp.psmp
%{_libdir}/openmpi/bin/graph.psmp
@@ -263,6 +267,7 @@ done
%files mpich
%{_libdir}/mpich/bin/cp2k.psmp
+%{_libdir}/mpich/bin/cp2k.popt
%{_libdir}/mpich/bin/dbm_miniapp.psmp
%{_libdir}/mpich/bin/dumpdcd.psmp
%{_libdir}/mpich/bin/graph.psmp
diff --git a/sources b/sources
index 6abe1f5..c64d7be 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-SHA512 (cp2k-2025.1.tar.bz2) = a30a33a3707d30f1e1512eea657571d4a425ff3e589efe19421545303bb4eedb6adb761c97636348056eec5c4a8b8c7434502551f0cc912d29f6edd58a2dfe6c
+SHA512 (cp2k-2026.2.tar.bz2) = 3bd683a48f828216bad4cfa9d7b9d017525a8002acb68998d5b93df1c000b8baca0339d33fa76ec4968de8e94ebea8853e9086f94155745fa2b43a2fc5a16b8d
reply other threads:[~2026-07-27 7:59 UTC|newest]
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