Architecture specific change in rpms/cp2k.git

The package rpms/cp2k.git has added or updated architecture specific content in its
spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s):
https://src.fedoraproject.org/cgit/rpms/cp2k.git/commit/?id=61fdb3f9323abdfc....

Change:
+%ifarch ppc64le

Thanks.

Full change:
============

commit 7e0f8ced178c0ac981f8416fa464a6735461ffba
Merge: d40f207 61fdb3f
Author: Cristian Le 
Date:   Sat Jan 20 11:52:11 2024 +0000

Merge #5 `Update to 2024.1, build with cmake`

commit d40f207886855b7e88c7e01f4ccae6938ae5f17b
Author: Fedora Release Engineering 
Date:   Fri Jan 19 16:14:30 2024 +0000

Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild

commit 61fdb3f9323abdfcaf44245497f810bbc2910740
Author: Orion Poplawski 
Date:   Sun Sep 10 21:09:37 2023 -0600

Update to 2024.1

Build with cmake and separate dbcsr package
    Add devel sub-packages
    Add testing sub-package for test suite
    Disable LTO for now due to compiler crash (bz#2243158)
    No openpmi on i686 for Fedora 40+
    Run a brief smoke test normally with the option to run a full testsuite
    Update URL

diff --git a/.gitignore b/.gitignore
index acf5f4a..10fd2e2 100644
--- a/.gitignore
+++ b/.gitignore
@@ -24,3 +24,5 @@
 /cp2k-8.2.tar.bz2
 /cp2k-9.1.tar.bz2
 /cp2k-2023.1.tar.bz2
+/cp2k-61cc8ba.tar.gz
+/cp2k-2024.1.tar.bz2
diff --git a/cp2k-data.patch b/cp2k-data.patch
new file mode 100644
index 0000000..20aa0f9
--- /dev/null
+++ b/cp2k-data.patch
@@ -0,0 +1,69 @@
+commit 0fd64467a4eff5bd6a18f936add23fe5dfffba9f
+Author: Orion Poplawski 
+Date:   Wed Nov 1 19:07:56 2023 -0600
+
+    Allow setting CP2K_DATA_DIR
+
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index 090a87140..4526160ad 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -169,6 +169,10 @@ set(CP2K_BUILD_OPTIONS
+ set_property(CACHE CP2K_BUILD_OPTIONS PROPERTY STRINGS
+                                                ${CP2K_BUILD_OPTIONS_LIST})
+ 
++set(CP2K_DATA_DIR
++    "default"
++    CACHE STRING "Set the location for cp2k data")
++
+ string(TOUPPER ${CP2K_BUILD_OPTIONS} cp2k_build_options_up)
+ 
+ if(NOT ${cp2k_build_options_up} IN_LIST CP2K_BUILD_OPTIONS_LIST)
+@@ -759,11 +763,11 @@ if(CP2K_BUILD_DBCSR)
+   add_library(DBCSR::dbcsr ALIAS dbcsr)
+ endif()
+ 
++include(GNUInstallDirs)
++
+ # subdirectories
+ add_subdirectory(src)
+ 
+-include(GNUInstallDirs)
+-
+ get_target_property(CP2K_LIBS cp2k_link_libs INTERFACE_LINK_LIBRARIES)
+ configure_file(cmake/libcp2k.pc.in libcp2k.pc @ONLY)
+ 
+diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
+index b47efb3ef..4f0a0f910 100644
+--- a/src/CMakeLists.txt
++++ b/src/CMakeLists.txt
+@@ -1573,6 +1573,10 @@ target_link_libraries(
+ 
+ string(TIMESTAMP CP2K_TIMESTAMP "%Y-%m-%d %H:%M:%S")
+ 
++if(CP2K_DATA_DIR STREQUAL "default")
++  set(CP2K_DATA_DIR "${CMAKE_INSTALL_FULL_DATAROOTDIR}/${PROJECT_NAME}/data")
++endif()
++
+ target_link_libraries(cp2k PUBLIC cp2k_link_libs)
+ target_compile_definitions(
+   cp2k
+@@ -1583,7 +1587,7 @@ target_compile_definitions(
+     __COMPILE_DATE="${CP2K_TIMESTAMP}"
+     __COMPILE_HOST="${CP2K_HOST_NAME}"
+     __COMPILE_REVISION="${CP2K_GIT_HASH}"
+-    __DATA_DIR="${CMAKE_INSTALL_FULL_DATAROOTDIR}/cp2k/data"
++    __DATA_DIR="${CP2K_DATA_DIR}"
+     __COMPILE_ARCH="${CMAKE_SYSTEM_PROCESSOR}"
+     $<$CONFIG:COVERAGE:__NO_ABORT>
+     $<$CONFIG:DEBUG:__HAS_IEEE_EXCEPTIONS>
+@@ -1777,8 +1781,7 @@ install(
+   INCLUDES
+   DESTINATION "${CMAKE_INSTALL_INCLUDEDIR}/${PROJECT_NAME}")
+ 
+-install(DIRECTORY "${CMAKE_SOURCE_DIR}/data"
+-        DESTINATION "${CMAKE_INSTALL_FULL_DATAROOTDIR}/${PROJECT_NAME}")
++install(DIRECTORY "${CMAKE_SOURCE_DIR}/data/" DESTINATION "${CP2K_DATA_DIR}")
+ 
+ # ##############################################################################
+ # cp2kConfig.cmake, etc...
diff --git a/cp2k-rpm.patch b/cp2k-rpm.patch
deleted file mode 100644
index ae5b8fc..0000000
--- a/cp2k-rpm.patch
+++ /dev/null
@@ -1,142 +0,0 @@
-diff -up cp2k-2023.1/arch/Linux-x86-64-gfortran.psmp.r cp2k-2023.1/arch/Linux-x86-64-gfortran.psmp
---- cp2k-2023.1/arch/Linux-x86-64-gfortran.psmp.r	2023-01-02 13:56:43.266258123 +0100
-+++ cp2k-2023.1/arch/Linux-x86-64-gfortran.psmp	2023-01-02 13:56:43.266258123 +0100
-@@ -0,0 +1,48 @@
-+# Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.9.1, ScaLAPACK 6819b24, FFTW 3.3.9,
-+#              LIBINT 2.6.0, LIBXC 5.1.4, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0,
-+#              LIBVORI 210412, LIBXSMM 1.16.1, SIRIUS 7.0.2, OpenBLAS 0.3.15
-+# Author: Matthias Krack ([e-mail], PSI, May 2021)
-+
-+CC          = mpicc
-+FC          = mpif90
-+LD          = mpif90
-+LD_SHARED   = mpif90 -shared
-+AR          = ar -r
-+
-+OPTFLAGS    = -O2 -ftree-vectorize -funroll-loops -g -march=native -mtune=native
-+CFLAGS      = $(OPTFLAGS) -fopenmp -fopenmp-simd
-+
-+DFLAGS      = -D__ELPA
-+DFLAGS     += -D__FFTW3
-+DFLAGS     += -D__LIBINT
-+DFLAGS     += -D__LIBXC
-+DFLAGS     += @LIBSMM_DEFS@
-+DFLAGS     += -D__MPI_VERSION=3
-+DFLAGS     += -D__SPGLIB
-+DFLAGS     += -D__MAX_CONTR=4
-+DFLAGS     += -D__HAS_IEEE_EXCEPTIONS
-+DFLAGS     += -D__parallel
-+DFLAGS     += -D__SCALAPACK
-+
-+FCFLAGS     = $(CFLAGS) $(DFLAGS)
-+FCFLAGS    += -fbacktrace
-+FCFLAGS    += -ffree-form
-+FCFLAGS    += -ffree-line-length-none
-+FCFLAGS    += -fno-omit-frame-pointer
-+FCFLAGS    += -std=f2008
-+
-+LDFLAGS     = $(FCFLAGS) $(DISTLDFLAGS)
-+
-+LIBS        = -lelpa_openmp
-+LIBS       += -lxcf03
-+LIBS       += -lxc
-+LIBS       += -lint2
-+LIBS       += -lsymspg
-+LIBS       += -lfftw3
-+LIBS       += -lfftw3_omp
-+LIBS       += @LIBSMM_LIBS@
-+LIBS       += -lscalapack
-+LIBS       += -lflexiblas
-+LIBS       += -ldl
-+LIBS       += -lpthread
-+LIBS       += -lstdc++
-diff -up cp2k-2023.1/arch/Linux-x86-64-gfortran.ssmp.r cp2k-2023.1/arch/Linux-x86-64-gfortran.ssmp
---- cp2k-2023.1/arch/Linux-x86-64-gfortran.ssmp.r	2023-01-02 14:00:42.484316266 +0100
-+++ cp2k-2023.1/arch/Linux-x86-64-gfortran.ssmp	2023-01-02 14:04:35.204397188 +0100
-@@ -0,0 +1,42 @@
-+# Tested with: GFortran 8.3.0, MPICH 3.3, LAPACK 3.9.1, ScaLAPACK 6819b24, FFTW 3.3.9,
-+#              LIBINT 2.6.0, LIBXC 5.1.4, ELPA 2020.11.001, PLUMED 2.6.2, SPGLIB 1.16.0,
-+#              LIBVORI 210412, LIBXSMM 1.16.1, SIRIUS 7.0.2, OpenBLAS 0.3.15
-+# Author: Matthias Krack ([e-mail], PSI, May 2021)
-+
-+CC          = gcc
-+FC          = gfortran
-+LD          = gfortran
-+LD_SHARED   = gfortran -shared
-+AR          = ar -r
-+
-+OPTFLAGS    = -O2 -ftree-vectorize -funroll-loops -g -march=native -mtune=native
-+CFLAGS      = $(OPTFLAGS) -fopenmp -fopenmp-simd
-+
-+DFLAGS      = -D__FFTW3
-+DFLAGS     += -D__LIBINT
-+DFLAGS     += -D__LIBXC
-+DFLAGS     += @LIBSMM_DEFS@
-+DFLAGS     += -D__SPGLIB
-+DFLAGS     += -D__HAS_IEEE_EXCEPTIONS
-+DFLAGS     += -D__MAX_CONTR=4
-+
-+FCFLAGS     = $(CFLAGS) $(DFLAGS)
-+FCFLAGS    += -fbacktrace
-+FCFLAGS    += -ffree-form
-+FCFLAGS    += -ffree-line-length-none
-+FCFLAGS    += -fno-omit-frame-pointer
-+FCFLAGS    += -std=f2008
-+
-+LDFLAGS     = $(FCFLAGS) $(DISTLDFLAGS)
-+
-+LIBS        = -lxcf03
-+LIBS       += -lxc
-+LIBS       += -lint2
-+LIBS       += -lsymspg
-+LIBS       += -lfftw3
-+LIBS       += -lfftw3_omp
-+LIBS       += @LIBSMM_LIBS@
-+LIBS       += -lflexiblas
-+LIBS       += -ldl
-+LIBS       += -lpthread
-+LIBS       += -lstdc++
-diff -up cp2k-2023.1/exts/build_dbcsr/Makefile.r cp2k-2023.1/exts/build_dbcsr/Makefile
---- cp2k-2023.1/exts/build_dbcsr/Makefile.r	2022-12-31 10:53:17.602869500 +0100
-+++ cp2k-2023.1/exts/build_dbcsr/Makefile	2023-01-02 13:56:43.266258123 +0100
-@@ -47,7 +47,7 @@ MAKEFILE     := $(DBCSRCP2K)/Makefile
- LIBDIR       := $(DBCSRHOME)/lib
- OBJDIR       := $(DBCSRHOME)/obj
- TOOLSDIR     := $(DBCSRHOME)/tools
--FYPPEXE      := $(TOOLSDIR)/build_utils/fypp/bin/fypp
-+FYPPEXE      := /usr/bin/fypp
- SRCDIR       := $(DBCSRHOME)/src
- TESTSDIR     := $(DBCSRHOME)/tests
- ARCHFILE     :=
-diff -up cp2k-2023.1/Makefile.r cp2k-2023.1/Makefile
---- cp2k-2023.1/Makefile.r	2022-12-31 11:06:14.064502500 +0100
-+++ cp2k-2023.1/Makefile	2023-01-02 13:56:43.267258119 +0100
-@@ -16,7 +16,7 @@ export VERSION=ssmp
- 
- MAKEFILE     := $(CP2KHOME)/Makefile
- ARCHDIR      := $(CP2KHOME)/arch
--DATA_DIR     := $(CP2KHOME)/data
-+DATA_DIR     := /usr/share/cp2k/data
- MAINEXEDIR   := $(CP2KHOME)/exe
- MAINLIBDIR   := $(CP2KHOME)/lib
- MAINOBJDIR   := $(CP2KHOME)/obj
-@@ -515,7 +515,7 @@ FCFLAGS += -D__COMPILE_ARCH=""$(ARCH)"
- FYPPFLAGS ?= -n
- 
- %.o: %.F
--	$(TOOLSRC)/build_utils/fypp $(FYPPFLAGS) $< $*.F90
-+	/usr/bin/fypp $(FYPPFLAGS) $< $*.F90
- 	$(FC) -c $(FCFLAGS) -D__SHORT_FILE__=""$(subst $(SRCDIR)/,,$<)"" -I'$(dir $<)' $(OBJEXTSINCL) $*.F90 $(FCLOGPIPE)
- 
- %.o: %.c
-diff -up cp2k-2023.1/tools/regtesting/do_regtest.r cp2k-2023.1/tools/regtesting/do_regtest
---- cp2k-2023.1/tools/regtesting/do_regtest.r	2023-01-02 13:56:43.267258119 +0100
-+++ cp2k-2023.1/tools/regtesting/do_regtest	2023-01-02 13:59:33.397591133 +0100
-@@ -378,6 +378,7 @@ function run_regtest_dir() {
-      test_tolerance=$(grep '^\s*\w' TEST_FILES | ${awk} -v itest=$itest -v def_err_tol=$default_err_tolerance '{c=c+1;if (c==itest) if (NF >= 3) { print $3 } else { print def_err_tol } }')
-      test_ref_value=$(grep '^\s*\w' TEST_FILES | ${awk} -v itest=$itest '{c=c+1;if (c==itest) if (NF == 4) { print $4 } }')
- 
-+     echo "Running ${input_file}"
-      output_file=${dir_test}/${dir}/${input_file}.out
-      output_last=${dir_last}/${dir}/${input_file}.out
- 
diff --git a/cp2k-snapshot.sh b/cp2k-snapshot.sh
deleted file mode 100755
index 2e6b6ad..0000000
--- a/cp2k-snapshot.sh
+++ /dev/null
@@ -1,28 +0,0 @@
-#!/bin/bash
-
-set -e
-
-tmp=$(mktemp -d)
-
-trap cleanup EXIT
-cleanup() {
-    set +e
-    [ -z "$tmp" -o ! -d "$tmp" ] || rm -rf "$tmp"
-}
-
-unset CDPATH
-pwd=$(pwd)
-svn=$(date +%Y%m%d)
-svn=20150911
-dirname=cp2k-2.7.0
-url=svn://svn.code.sf.net/p/cp2k/code/trunk/cp2k
-rev=15878
-
-cd "$tmp"
-svn checkout -r ${rev} ${url} $dirname
-cd $dirname
-tools/build_utils/get_revision_number . >REVISION
-find . -type d -name .svn -print0 | xargs -0r rm -rf
-cd ..
-tar Jcf "$pwd"/$dirname-$svn.tar.xz $dirname
-cd - >/dev/null
diff --git a/cp2k.spec b/cp2k.spec
index 22dd618..056410d 100644
--- a/cp2k.spec
+++ b/cp2k.spec
@@ -1,38 +1,45 @@
-%global git 0
-%global snapshot 20210528
-%global commit f848ba0b7a55a5943658d43e9dc204f6f1beee25
+# If defined, create a snapshot build
+#global git_date 20231026
+%global commit 61cc8baa641ad31d15ee8cc5fe3072ba50e35778
 %global shortcommit %(c=%{commit}; echo ${c:0:7})
-%global dbcsr_commit 46cd0928465ee6bf21d82e5aac0a1970dcb54501
-%global dbcsr_shortcommit %(c=%{dbcsr_commit}; echo ${c:0:7})
-%global dbcsr_version 2.2.0
+%global sover 23.1
+%global dbcsr_version 2.6.0

# TODO OpenCL support: -D__ACC -D__DBCSR_ACC -D__OPENCL

-%global __provides_exclude_from ^%{_libdir}/(cp2k/lib|(mpich|openmpi)/lib/cp2k).*\.so$
-%global __requires_exclude ^lib(cp2k|clsmm|dbcsr|micsmm).*\.so.*$
+# No openmpi on i668 with openmpi 5 in Fedora 40+
+%if 0%{?fedora} >= 40
+%ifarch %{ix86}
+%bcond_with openmpi
+%else
+%bcond_without openmpi
+%endif
+%else
+%bcond_without openmpi
+%endif

-%bcond_with check
+# Disable LTO due to https://bugzilla.redhat.com/show_bug.cgi?id=2243158
+%global _lto_cflags %nil
+
+# Compile regtests and do a brief smoketest
+%bcond_without check
+# Run full regtest suite - takes a very long time
+%bcond_with check_full

Name: cp2k
-Version: 2023.1
+Version: 2024.1%{?git_date:^%{git_date}git%{shortcommit}}
 Release: %autorelease
 Summary: Ab Initio Molecular Dynamics
 License: GPLv2+
-URL: http://cp2k.org/
-%if %{git}
+URL: httsp://www.cp2k.org/
+%if 0%{?git_date}
 Source0: https://github.com/cp2k/cp2k/archive/%%7Bcommit%7D/%%7Bname%7D-%%7Bshortcomm...
-Source1: https://github.com/cp2k/dbcsr/archive/%%7Bdbcsr_commit%7D/dbcsr-%%7Bdbcsr_sh...
 %else
 Source0: https://github.com/cp2k/cp2k/releases/download/v%%7Bversion%7D/cp2k-%%7Bvers...
 %endif
-Source4: cp2k-snapshot.sh
-# Fedora patches
-# patch to:
-# use rpm optflags
-# link with flexiblas instead of vanilla blas/lapack
-# build with libint and libxc
-# build shared libraries
-Patch10: %{name}-rpm.patch
+# Allow specifying the data install directory
+# https://github.com/cp2k/cp2k/pull/3088
+Patch: cp2k-data.patch
 BuildRequires: flexiblas-devel
 # for regtests
 BuildRequires: bc
@@ -40,6 +47,7 @@ BuildRequires: fftw-devel
 BuildRequires: gcc-c++
 BuildRequires: gcc-gfortran
 BuildRequires: glibc-langpack-en
+BuildRequires: dbcsr-devel >= %{dbcsr_version}
 BuildRequires: libint2-devel
 BuildRequires: libxc-devel >= 5.1.0
 %ifarch x86_64
@@ -50,7 +58,6 @@ BuildRequires: python3-fypp
 BuildRequires: spglib-devel
 BuildRequires: /usr/bin/hostname
 BuildRequires: python3-devel
-Provides: bundled(dbcsr) = %{dbcsr_version}

# Libint can break the API between releases
 Requires: libint2(api)%{?_isa} = %{_libint2_apiversion}
@@ -72,13 +79,37 @@ CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).

This package contains the non-MPI single process and multi-threaded versions.

+%package common
+Summary: Molecular simulations software - common files
+
+%description common
+%{cp2k_desc_base}
+
+This package contains the documentation and the manual.
+
+%package devel
+Summary: Development files for %{name}
+Requires: %{name}%{?_isa} = %{version}-%{release}
+
+%description devel
+The %{name}-devel package contains libraries and header files for
+developing applications that use %{name}.
+
+%package testing
+Summary: Tests for %{name}
+Requires: %{name}%{?_isa} = %{version}-%{release}
+
+%description testing
+The %{name}-testing package contains executables for testing %{name}.
+
+%if %{with openmpi}
 %package openmpi
 Summary: Molecular simulations software - openmpi version
 BuildRequires:  openmpi-devel
 BuildRequires:  blacs-openmpi-devel
+BuildRequires:  dbcsr-openmpi-devel >= %{dbcsr_version}
 BuildRequires:  elpa-openmpi-devel >= 2018.05.001
 BuildRequires:  scalapack-openmpi-devel
-Provides: bundled(dbcsr) = %{dbcsr_version}
 Requires: %{name}-common = %{version}-%{release}
 # Libint may have API breakage
 Requires: libint2(api)%{?_isa} = %{_libint2_apiversion}
@@ -89,14 +120,31 @@ Requires: libint2(api)%{?_isa} = %{_libint2_apiversion}
 This package contains the parallel single- and multi-threaded versions
 using OpenMPI.

+%package openmpi-devel
+Summary: Development files for %{name}
+Requires: %{name}-openmpi%{?_isa} = %{version}-%{release}
+
+%description openmpi-devel
+The %{name}-devel package contains libraries and header files for
+developing applications that use %{name}.
+
+%package openmpi-testing
+Summary: Tests for %{name}
+Requires: %{name}-openmpi%{?_isa} = %{version}-%{release}
+
+%description openmpi-testing
+The %{name}-openmpi-testing package contains executables for testing
+%{name} with OpenMPI.
+%endif
+
 %package mpich
 Summary: Molecular simulations software - mpich version
 BuildRequires:  mpich-devel
 BuildRequires:  blacs-mpich-devel
+BuildRequires:  dbcsr-mpich-devel >= %{dbcsr_version}
 BuildRequires:  elpa-mpich-devel >= 2018.05.001
 BuildRequires:  scalapack-mpich-devel
 BuildRequires: make
-Provides: bundled(dbcsr) = %{dbcsr_version}
 Requires: %{name}-common = %{version}-%{release}
 # Libint may have API breakage
 Requires: libint2(api)%{?_isa} = %{_libint2_apiversion}
@@ -107,125 +155,120 @@ Requires: libint2(api)%{?_isa} = %{_libint2_apiversion}
 This package contains the parallel single- and multi-threaded versions
 using mpich.

-%package common
-Summary: Molecular simulations software - common files
+%package mpich-devel
+Summary: Development files for %{name}
+Requires: %{name}-mpich%{?_isa} = %{version}-%{release}

-%description common
-%{cp2k_desc_base}
+%description mpich-devel
+The %{name}-devel package contains libraries and header files for
+developing applications that use %{name}.

-This package contains the documentation and the manual.
+%package mpich-testing
+Summary: Tests for %{name}
+Requires: %{name}-mpich%{?_isa} = %{version}-%{release}
+
+%description mpich-testing
+The %{name}-mpich-testing package contains executables for testing
+%{name} with mpich.

%prep
-%if %{git}
-%setup -q -n %{name}-%{commit}
-tar xzf %{S:1} -C exts/dbcsr --strip-components=1
+%if 0%{?git_date}
+%autosetup -p1 -n %{name}-%{commit}
 echo git:%{shortcommit} > REVISION
 %else
-%setup -q
+%autosetup -p1
 %endif
-%patch10 -p1 -b .r
-sed -i 's|@libdir@|%{_libdir}|' Makefile
 rm tools/build_utils/fypp
-rm -rv exts/dbcsr/tools/build_utils/fypp
+rm -r exts/dbcsr

-# Generate necessary symlinks
-TARGET=Linux-%{_target_cpu}-gfortran
-ln -s Linux-x86-64-gfortran.ssmp arch/${TARGET}.ssmp
-for m in mpich openmpi ; do
-    ln -s Linux-x86-64-gfortran.psmp arch/${TARGET}-${m}.psmp
-done
+%{__python3} %{_rpmconfigdir}/redhat/pathfix.py -i "%{__python3} -Es" -p $(find . -type f -name *.py)

-# fix crashes in fftw on i686. Need to run on original file, otherwise symlinks will be replaced with copies.
-%ifarch i686
-sed -i 's/-D__FFTW3/-D__FFTW3 -D__FFTW3_UNALIGNED/g' arch/Linux-x86-64-gfortran*
-%endif
+# $MPI_SUFFIX will be evaluated in the loops below, set by mpi modules
+%global _vpath_builddir %{_vendor}-%{_target_os}-build${MPI_SUFFIX:-_serial}

-for f in arch/Linux-x86-64-gfortran.{psmp,ssmp}; do
-%ifarch x86_64
- sed -i 's|@LIBSMM_DEFS@|-D__LIBXSMM|;s|@LIBSMM_LIBS@|-lxsmmf -lxsmm|' $f
-%else
- sed -i 's|@LIBSMM_DEFS@||;s|@LIBSMM_LIBS@||' $f
-%endif
-done
+%build
+CMAKE_COMMON="-DCP2K_BLAS_VENDOR=FlexiBLAS %{?with_check:-DCP2K_ENABLE_REGTESTS=ON}"
+%cmake $CMAKE_COMMON \
+   -DCP2K_USE_MPI=OFF \
+   -DCMAKE_INSTALL_Fortran_MODULES:PATH=%{_fmoddir}/cp2k
+%cmake_build

-%{__python3} %{_rpmconfigdir}/redhat/pathfix.py -i "%{__python3} -Es" -p $(find . -type f -name *.py)

-%build
-TARGET=Linux-%{_target_cpu}-gfortran
-OPTFLAGS_COMMON="%(echo %{optflags} | sed -e 's/ -Werror=format-security//g') -fPIC -I%{_fmoddir} -fallow-argument-mismatch"
-make OPTFLAGS="${OPTFLAGS_COMMON}" DISTLDFLAGS="%{__global_ldflags} -Wl,-rpath,%{_libdir}/cp2k" %{?_smp_mflags} ARCH="${TARGET}" VERSION="ssmp"
+%if %{with openmpi}
 %{_openmpi_load}
-make OPTFLAGS="${OPTFLAGS_COMMON} -I%{_fmoddir}/openmpi" DISTLDFLAGS="%{__global_ldflags} -Wl,-rpath,${MPI_LIB}/cp2k" %{?_smp_mflags} ARCH="${TARGET}-openmpi" VERSION="psmp"
+%cmake $CMAKE_COMMON \
+   -DCMAKE_PREFIX_PATH:PATH=$MPI_HOME \
+   -DCMAKE_INSTALL_PREFIX:PATH=$MPI_HOME \
+   -DCMAKE_INSTALL_Fortran_MODULES:PATH=${MPI_FORTRAN_MOD_DIR}/cp2k \
+   -DCMAKE_INSTALL_LIBDIR:PATH=lib \
+   -DCP2K_CMAKE_SUFFIX=$MPI_SUFFIX \
+   -DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data \
+   -DCP2K_USE_MPI_F08:BOOL=ON
+%cmake_build
 %{_openmpi_unload}
+%endif
+
 %{_mpich_load}
-make OPTFLAGS="${OPTFLAGS_COMMON} -I%{_fmoddir}/mpich" DISTLDFLAGS="%{__global_ldflags} -Wl,-rpath,${MPI_LIB}/cp2k" %{?_smp_mflags} ARCH="${TARGET}-mpich" VERSION="psmp"
+%cmake $CMAKE_COMMON \
+   -DCMAKE_PREFIX_PATH:PATH=$MPI_HOME \
+   -DCMAKE_INSTALL_PREFIX:PATH=$MPI_HOME \
+   -DCMAKE_INSTALL_Fortran_MODULES:PATH=${MPI_FORTRAN_MOD_DIR}/cp2k \
+   -DCMAKE_INSTALL_LIBDIR:PATH=lib \
+   -DCP2K_CMAKE_SUFFIX=$MPI_SUFFIX \
+   -DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data \
+   -DCP2K_USE_MPI_F08:BOOL=ON
+%cmake_build
 %{_mpich_unload}

%install
-TARGET=Linux-%{_target_cpu}-gfortran
-mkdir -p %{buildroot}{%{_bindir},%{_libdir}/cp2k,%{_datadir}/cp2k}
-install -pm755 exe/${TARGET}/cp2k.ssmp %{buildroot}%{_bindir}
-ln -s cp2k.ssmp %{buildroot}%{_bindir}/cp2k.sopt
-ln -s cp2k.ssmp %{buildroot}%{_bindir}/cp2k_shell.ssmp
-install -pm755 lib/${TARGET}/ssmp/lib*.so %{buildroot}%{_libdir}/cp2k/
-install -pm755 lib/${TARGET}/ssmp/exts/dbcsr/libdbcsr.so %{buildroot}%{_libdir}/cp2k/
+%cmake_install
+
+%if %{with openmpi}
 %{_openmpi_load}
-mkdir -p %{buildroot}{${MPI_BIN},${MPI_LIB}/cp2k}
-install -pm755 exe/${TARGET}-openmpi/cp2k.psmp %{buildroot}${MPI_BIN}/cp2k.psmp_openmpi
-ln -s cp2k.psmp_openmpi %{buildroot}${MPI_BIN}/cp2k.popt_openmpi
-ln -s cp2k.psmp_openmpi %{buildroot}${MPI_BIN}/cp2k_shell.psmp_openmpi
-install -pm755 lib/${TARGET}-openmpi/psmp/lib*.so %{buildroot}${MPI_LIB}/cp2k/
-install -pm755 lib/${TARGET}-openmpi/psmp/exts/dbcsr/libdbcsr.so %{buildroot}${MPI_LIB}/cp2k/
+%cmake_install
 %{_openmpi_unload}
+%endif
+
 %{_mpich_load}
-mkdir -p %{buildroot}{${MPI_BIN},${MPI_LIB}/cp2k}
-install -pm755 exe/${TARGET}-mpich/cp2k.psmp %{buildroot}${MPI_BIN}/cp2k.psmp_mpich
-ln -s cp2k.psmp_mpich %{buildroot}${MPI_BIN}/cp2k.popt_mpich
-ln -s cp2k.psmp_mpich %{buildroot}${MPI_BIN}/cp2k_shell.psmp_mpich
-install -pm755 lib/${TARGET}-mpich/psmp/lib*.so %{buildroot}${MPI_LIB}/cp2k/
-install -pm755 lib/${TARGET}-mpich/psmp/exts/dbcsr/libdbcsr.so %{buildroot}${MPI_LIB}/cp2k/
+%cmake_install
 %{_mpich_unload}
-cp -pr data/* %{buildroot}%{_datadir}/cp2k/

%if %{with check}
 # regtests take ~12 hours on aarch64 and ~48h on s390x
 %check
-cat > fedora.config << __EOF__
-export LC_ALL=C
-dir_base=%{_builddir}
-__EOF__
 . /etc/profile.d/modules.sh
-export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/
-for mpi in '' mpich openmpi ; do
+export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/data
+status=0
+for mpi in '' mpich %{?with_openmpi:openmpi} ; do
+# A couple tests fail on ppc64le - https://github.com/cp2k/cp2k/issues/3077
+%ifarch ppc64le
+  fail=0
+%else
+  # Do not fail for now
+  fail=0
+%endif
+  # TODO - set maxtasks based on # cores?
   if [ -n "$mpi" ]; then
     module load mpi/${mpi}-%{_arch}
     libdir=${MPI_LIB}/cp2k
-    mpiopts="-maxtasks 4 -mpiranks 2"
+    mpiopts="--maxtasks 4 --mpiranks 2 --ompthreads 2"
     par=p
     suf="-${mpi}"
   else
     libdir=%{_libdir}/cp2k
-    mpiopts=""
+    mpiopts="--maxtasks 4 --ompthreads 2"
     par=s
     suf=""
   fi
-  export LD_LIBRARY_PATH=%{buildroot}${libdir}${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
-  tools/regtesting/do_regtest \
-    -arch Linux-%{_target_cpu}-gfortran${suf} \
-    -config fedora.config \
-%if %{git}
-    -cp2kdir cp2k-%{commit} \
-%else
-    -cp2kdir cp2k-%{version} \
-%endif
-    ${mpiopts} \
-    -nobuild \
-    -version ${par}smp \
+  export LD_LIBRARY_PATH=%{buildroot}${libdir}
+  tests/do_regtest.py %{!?with_check_full:--smoketest} --workbasedir %{_builddir} ${mpiopts} \
+    local${MPI_SUFFIX} ${par}smp || status=$(( $status + $fail ))

if [ -n "$mpi" ]; then
     module unload mpi/${mpi}-%{_arch}
   fi
 done
+exit $status
 %endif

%files common
@@ -234,25 +277,81 @@ done
 %{_datadir}/cp2k

%files
-%{_bindir}/cp2k.sopt
 %{_bindir}/cp2k.ssmp
-%{_bindir}/cp2k_shell.ssmp
-%dir %{_libdir}/cp2k
-%{_libdir}/cp2k/lib*.so
-
+%{_bindir}/dbm_miniapp.ssmp
+%{_bindir}/dumpdcd.ssmp
+%{_bindir}/graph.ssmp
+%{_bindir}/grid_miniapp.ssmp
+%{_bindir}/xyz2dcd.ssmp
+%{_libdir}/libcp2k.so.%{sover}*
+
+%files devel
+%{_fmoddir}/cp2k/
+%{_includedir}/cp2k/
+%{_libdir}/cmake/cp2k/
+%{_libdir}/libcp2k.so
+%{_libdir}/pkgconfig/libcp2k.pc
+
+%files testing
+%{_bindir}/dbt_tas_unittest.ssmp
+%{_bindir}/dbt_unittest.ssmp
+%{_bindir}/grid_unittest.ssmp
+%{_bindir}/libcp2k_unittest.ssmp
+%{_bindir}/memory_utilities_unittest.ssmp
+%{_bindir}/nequip_unittest.ssmp
+%{_bindir}/parallel_rng_types_unittest.ssmp
+
+%if %{with openmpi}
 %files openmpi
-%{_libdir}/openmpi/bin/cp2k.popt_openmpi
-%{_libdir}/openmpi/bin/cp2k.psmp_openmpi
-%{_libdir}/openmpi/bin/cp2k_shell.psmp_openmpi
-%dir %{_libdir}/openmpi/lib/cp2k
-%{_libdir}/openmpi/lib/cp2k/lib*.so
+%{_libdir}/openmpi/bin/cp2k.psmp
+%{_libdir}/openmpi/bin/dumpdcd.psmp
+%{_libdir}/openmpi/bin/dbm_miniapp.psmp
+%{_libdir}/openmpi/bin/graph.psmp
+%{_libdir}/openmpi/bin/grid_miniapp.psmp
+%{_libdir}/openmpi/bin/xyz2dcd.psmp
+%{_libdir}/openmpi/lib/libcp2k.so.%{sover}*
+
+%files openmpi-devel
+%{_fmoddir}/openmpi/cp2k/
+%{_libdir}/openmpi/include/cp2k/
+%{_libdir}/openmpi/lib/cmake/cp2k/
+%{_libdir}/openmpi/lib/libcp2k.so
+%{_libdir}/openmpi/lib/pkgconfig/libcp2k.pc
+
+%files openmpi-testing
+%{_libdir}/openmpi/bin/dbt_tas_unittest.psmp
+%{_libdir}/openmpi/bin/dbt_unittest.psmp
+%{_libdir}/openmpi/bin/grid_unittest.psmp
+%{_libdir}/openmpi/bin/libcp2k_unittest.psmp
+%{_libdir}/openmpi/bin/memory_utilities_unittest.psmp
+%{_libdir}/openmpi/bin/nequip_unittest.psmp
+%{_libdir}/openmpi/bin/parallel_rng_types_unittest.psmp
+%endif

%files mpich
-%{_libdir}/mpich/bin/cp2k.popt_mpich
-%{_libdir}/mpich/bin/cp2k.psmp_mpich
-%{_libdir}/mpich/bin/cp2k_shell.psmp_mpich
-%dir %{_libdir}/mpich/lib/cp2k
-%{_libdir}/mpich/lib/cp2k/lib*.so
+%{_libdir}/mpich/bin/cp2k.psmp
+%{_libdir}/mpich/bin/dbm_miniapp.psmp
+%{_libdir}/mpich/bin/dumpdcd.psmp
+%{_libdir}/mpich/bin/graph.psmp
+%{_libdir}/mpich/bin/grid_miniapp.psmp
+%{_libdir}/mpich/bin/xyz2dcd.psmp
+%{_libdir}/mpich/lib/libcp2k.so.%{sover}*
+
+%files mpich-devel
+%{_fmoddir}/mpich/cp2k/
+%{_libdir}/mpich/include/cp2k/
+%{_libdir}/mpich/lib/cmake/cp2k/
+%{_libdir}/mpich/lib/libcp2k.so
+%{_libdir}/mpich/lib/pkgconfig/libcp2k.pc
+
+%files mpich-testing
+%{_libdir}/mpich/bin/dbt_tas_unittest.psmp
+%{_libdir}/mpich/bin/dbt_unittest.psmp
+%{_libdir}/mpich/bin/grid_unittest.psmp
+%{_libdir}/mpich/bin/libcp2k_unittest.psmp
+%{_libdir}/mpich/bin/memory_utilities_unittest.psmp
+%{_libdir}/mpich/bin/nequip_unittest.psmp
+%{_libdir}/mpich/bin/parallel_rng_types_unittest.psmp

%changelog
 %autochangelog
diff --git a/sources b/sources
index acf285f..91678ce 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-SHA512 (cp2k-2023.1.tar.bz2) = 3459862731c2256366cffbaf9c3d8ec4403ee42b634e154721963fa6d3c18bd3ead6870ace97dde619cdfe4abbd0f4616ee2c62e19174f9d58fd97ce039021aa
+SHA512 (cp2k-2024.1.tar.bz2) = 05b734a184f0a20e1fc4d499bc32a0aa7c367962f72a8df331fb504a62545f670f34069c654d7fd1f49de643e04976ba600b0507b1f5489f4732e84ee2abdc0c

commit 43cfe3776d6ad99b9a9668c330f1a2e1c6f156cf
Author: Cristian Le 
Date:   Mon Sep 11 14:14:14 2023 +0200

Convert to %autorelease and %autochangelog

[skip changelog]

diff --git a/changelog b/changelog
new file mode 100644
index 0000000..ac9845f
--- /dev/null
+++ b/changelog
@@ -0,0 +1,334 @@
+* Wed Jul 19 2023 Fedora Release Engineering  - 2023.1-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
+
+* Thu Jan 19 2023 Fedora Release Engineering  - 2023.1-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
+
+* Tue Jan 03 2023 Dominik Mierzejewski  - 2023.1-1
+- update to 2023.1 (#2105463)
+
+* Thu Oct 27 2022 Mamoru TASAKA  - 9.1-4
+- Rebuild for new libxc
+
+* Wed Jul 20 2022 Fedora Release Engineering  - 9.1-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
+
+* Tue Mar 22 2022 Dominik Mierzejewski  - 9.1-2
+- fix three failing tests due to wrong LD_LIBRARY_PATH setting
+
+* Wed Mar 16 2022 Dominik Mierzejewski  - 9.1-1
+- update to 9.1 (#2036421)
+- re-enable LTO on x86_64
+
+* Wed Jan 19 2022 Fedora Release Engineering  - 8.2-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
+
+* Thu Sep 30 2021 Dominik Mierzejewski  - 8.2-1
+- update to 8.2 (#1911741)
+- drop obsolete patch
+- enable spglib support
+
+* Tue Jan 26 2021 Fedora Release Engineering  - 7.1-2.20200925gitdbf7a77
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
+
+* Fri Sep 25 2020 Dominik Mierzejewski  - 7.1-1
+- update to post-7.1 snapshot for gcc-10 compatibility (#1786794)
+- [sp]opt variants are no longer built (use OMP_NUM_THREADS=1 instead)
+
+* Mon Aug 10 2020 Iñaki Úcar  - 6.1-10
+- https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
+
+* Sat Aug 01 2020 Fedora Release Engineering  - 6.1-9
+- Second attempt - Rebuilt for
+  https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
+
+* Mon Jul 27 2020 Fedora Release Engineering  - 6.1-8
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
+
+* Tue Jan 28 2020 Fedora Release Engineering  - 6.1-7
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
+
+* Sun Nov 17 2019 Tom Callaway  - 6.1-6
+- build against scalapack (no more libmpiblacs)
+
+* Sat Aug 10 2019 Dominik Mierzejewski  - 6.1-5
+- fix FTBFS due to wrong LDFLAGS override (#1735053)
+
+* Wed Jul 24 2019 Fedora Release Engineering  - 6.1-4
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
+
+* Thu Feb 14 2019 Orion Poplawski  - 6.1-3
+- Rebuild for openmpi 3.1.3
+
+* Thu Jan 31 2019 Fedora Release Engineering  - 6.1-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
+
+* Mon Jul 16 2018 Dominik Mierzejewski  - 6.1-1
+- update to 6.1
+- drop obsolete patches
+- openblas is available on all supported arches, drop conditional atlas support
+
+* Thu Jul 12 2018 Fedora Release Engineering  - 5.1-5
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
+
+* Tue May 22 2018 Dominik Mierzejewski  - 5.1-4
+- rebuild against libxsmm-1.8.3-1 which changed SONAME (#1577497)
+
+* Wed Feb 07 2018 Dominik Mierzejewski  - 5.1-3
+- use upstream patch for libxc-4.x support
+- reorder and adjust patches
+- unbundle fypp
+- use python3 in build scripts
+
+* Wed Feb 07 2018 Fedora Release Engineering  - 5.1-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
+
+* Wed Jan 17 2018 Dominik Mierzejewski  - 5.1-1
+- update to 5.1
+- conditionalize testing and disable by default as they take too long
+- test all flavors, not just OpenMPI ssmp
+- fix compilation on 32bit architectures
+
+* Mon Oct 23 2017 Susi Lehtola  - 4.1-5
+- Rebuild against libxc 4.
+
+* Wed Aug 02 2017 Fedora Release Engineering  - 4.1-4
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
+
+* Wed Jul 26 2017 Fedora Release Engineering  - 4.1-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
+
+* Sat Jun 17 2017 Dominik Mierzejewski  - 4.1-2
+- build with libxsmm on x86_64 for improved matrix multiplication performance
+- simplify some loops
+- drop support for old blacs (even EL6 has scalapack with blacs now)
+
+* Thu Jun 15 2017 Dominik Mierzejewski  - 4.1-1
+- update to 4.1 + two backported patches
+- build with openblas on supported arches (following scalapack and elpa)
+- don't run tests on armv7hl and s390x (too slow)
+
+* Mon Feb 06 2017 Zbigniew Jędrzejewski-Szmek  - 3.0-6
+- Rebuild for libgfortran.so.4
+
+* Sat Oct 22 2016 Orion Poplawski  - 3.0-5
+- Rebuild for openmpi 2.0
+
+* Thu May 26 2016 Dominik Mierzejewski  - 3.0-4
+- merge cp2k-shared.patch into cp2k-rpm.patch
+- build and install serial version first
+
+* Mon May 09 2016 Dominik Mierzejewski  - 3.0-3
+- filter out all private Requires: and Provides: (#1332985)
+
+* Thu Apr 21 2016 Susi Lehtola  - 3.0-2
+- Build against libxc 3.0.0.
+
+* Sun Apr 10 2016 Dominik Mierzejewski  - 3.0-1
+- update to 3.0 release (#1217862)
+- specify target manually instead of using get_arch_code, it's been removed upstream
+- move shared libraries to private directory and don't invent ABI version
+- separate regtest results tarball is no longer necessary
+- bring back support for building with libxc-2.1.2
+- fix paths for MPI-enabled libraries
+- revamp regtest script calling
+- disable regtests for now, they are hanging in tests/QS/regtest-ri-rpa (#1326661)
+- clean-up spec file (drop unnecessary stuff)
+- use license macro
+
+* Wed Feb 03 2016 Fedora Release Engineering  - 2.7.0-0.4.20150911svn15878
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
+
+* Tue Sep 29 2015 Peter Robinson  2.7.0-0.3.20150911svn15878
+- Rebuild (MPI)
+
+* Fri Sep 11 2015 Dominik Mierzejewski  - 2.7.0-0.2.20150911svn15878
+- update to SVN trunk HEAD (r15878)
+- drop obsolete patch
+- fix ppc64 platform detection
+- don't run regtests on armv7hl for now (too slow)
+
+* Tue Sep 08 2015 Dominik Mierzejewski  - 2.7.0-0.1.20150908svn15859
+- update to SVN trunk HEAD (r15859)
+- drop obsolete patch
+- build shared libraries and include cp2k_shell (#1132973)
+- include data files (#1220730)
+- fix compilation of MPI code on 32-bit platforms
+
+* Mon Aug 24 2015 Dominik Mierzejewski  - 2.6.1-1
+- update to 2.6.1
+- drop obsolete patch
+- use psmp build for regtesting
+- make our regtesting config more similar to upstream
+
+* Sun Aug 16 2015 Zbigniew Jędrzejewski-Szmek  - 2.6.0-6
+- Rebuild for MPI provides
+
+* Mon Jul 27 2015 Sandro Mani  - 2.6.0-5
+- Rebuild for RPM MPI Requires Provides Change
+
+* Wed Jun 17 2015 Fedora Release Engineering  - 2.6.0-4
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
+
+* Sat May 02 2015 Kalev Lember  - 2.6.0-3
+- Rebuilt for GCC 5 C++11 ABI change
+
+* Fri May 01 2015 Dominik Mierzejewski  - 2.6.0-2
+- re-enable tests on i686 and armv7hl, they seem to complete now
+
+* Tue Mar 17 2015 Dominik Mierzejewski  - 2.6.0-1
+- update to 2.6.0 release
+- makedepf90 no longer required (replaced with python script)
+- drop upstreamed patch
+- backport fixes from 2.6 stable branch
+
+* Mon Mar 16 2015 Thomas Spura  - 2.5.1-11
+- Rebuild for changed mpich libraries
+
+* Tue Oct 14 2014 Dominik Mierzejewski  - 2.5.1-10
+- add Linux on non-x86 support to tools/get_arch_code
+
+* Tue Sep 09 2014 Susi Lehtola  - 2.5.1-9
+- Requires: libint(api).
+
+* Sat Aug 16 2014 Fedora Release Engineering  - 2.5.1-8
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
+
+* Tue Jun 24 2014 Dominik Mierzejewski  - 2.5.1-7
+- add ELPA support
+- fix download link for reference test data
+
+* Wed Jun 18 2014 Dominik Mierzejewski  - 2.5.1-6
+- rebuild for libint
+
+* Sat Jun 07 2014 Fedora Release Engineering  - 2.5.1-5
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
+
+* Tue May 20 2014 Thomas Spura  - 2.5.1-4
+- run tests with openmpi on 2 cores
+
+* Tue May 13 2014 Thomas Spura  - 2.5.1-3
+- add upstream reference data for evaluating tests
+
+* Mon May 12 2014 Tom Callaway  - 2.5.1-2
+- compile against new blacs in rawhide
+
+* Fri Mar 14 2014 Dominik Mierzejewski  - 2.5.1-1
+- update to upstream 2.5.1 release
+- drop backported compilation fix
+
+* Tue Mar 11 2014 Dominik Mierzejewski  - 2.5.0-1
+- update to upstream 2.5 release
+- backport compilation fix from SVN
+- fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)
+
+* Mon Mar 10 2014 Susi Lehtola  - 2.5-0.5.20131112svn13316
+- Rebuild against updated libint.
+
+* Sat Feb 22 2014 Deji Akingunola  - 2.5-0.4.20131112svn13316
+- Rebuild for mpich-3.1
+
+* Mon Dec 23 2013 Susi Lehtola  - 2.5-0.3.20131112svn13316
+- Rebuild against new libint.
+
+* Fri Nov 15 2013 Dominik Mierzejewski  - 2.5-0.2.20131112svn13316
+- use xz to compress SVN snapshot tarball
+
+* Wed Nov 13 2013 Dominik Mierzejewski  - 2.5-0.1.20131112svn13316
+- update to current SVN trunk
+- fix build against atlas >= 3.10.1
+- use non-threaded atlas for OpenMP builds per upstream recommendation
+- fix BR broken by UsrMove feature
+
+* Sat Aug 03 2013 Fedora Release Engineering  - 2.4-6
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
+
+* Sat Jul 20 2013 Deji Akingunola  - 2.4-5
+- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0
+
+* Sun Jul 14 2013 Dominik Mierzejewski  - 2.4-4
+- rebuild for new OpenMPI
+
+* Tue Jul 02 2013 Dominik Mierzejewski  - 2.4-3
+- build psmp variants (MPI+OpenMP)
+- move ssmp build to main package and drop smp subpackage
+- drop local config files, patch upstream's and symlink when necessary
+- save the output of tools/get_arch_code and re-use it
+
+* Wed Jun 19 2013 Dominik Mierzejewski  - 2.4-2
+- add MPI implementation suffix back to MPI binaries (required by guidelines)
+
+* Mon Jun 17 2013 Dominik Mierzejewski  - 2.4-1
+- update to 2.4 release
+- drop gfortran-4.8 patch (fixed upstream)
+- reorder libraries in LDFLAGS again to follow current upstream config
+- rename both MPI binaries to cp2k.popt
+
+* Thu Apr 18 2013 Dominik Mierzejewski  - 2.4-0.5.20130418
+- correct SVN url in snapshot script
+- update to current SVN trunk (r12842)
+- use (and patch) upstream-provided configs for x86_64 ssmp and popt builds
+- no need to force FC=gfortran anymore
+
+* Wed Apr 17 2013 Dominik Mierzejewski  - 2.4-0.4.20130220
+- fix build with gfortran-4.8 (bug #913927)
+- link with libf77blas for MPI builds to avoid undefined reference to symbol 'dgemm_'
+
+* Sun Apr 14 2013 Dominik Mierzejewski  - 2.4-0.3.20130220
+- fix crashes in fftw on i686 (patch by Michael Banck)
+
+* Fri Feb 22 2013 Dominik Mierzejewski  - 2.4-0.2.20130220
+- add requires for respective blacs and scalapack versions
+
+* Wed Feb 20 2013 Dominik Mierzejewski  - 2.4-0.1.20130220
+- re-enable regtests
+- update to current SVN trunk (2.4)
+- drop svn patch (no longer needed)
+- link with libfftw3_omp for ssmp build
+- reorder libraries in LDFLAGS per M. Guidon's cp2k installation primer
+- add -ffree-line-length-none to Fortran flags
+- add a patch to echo the name of reach test (from Debian package)
+- build with libxc
+- update libint/libderiv options to match current builds
+
+* Wed Feb 13 2013 Fedora Release Engineering  - 2.3-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
+
+* Wed Dec 26 2012 Kevin Fenzi  2.3-2
+- Rebuild for new libmpich
+
+* Wed Sep 05 2012 Dominik Mierzejewski  - 2.3-1
+- updated to 2.3 release
+
+* Sun Aug 26 2012 Dominik Mierzejewski  - 2.3-0.20120825
+- updated to current 2.3 branch (trunk)
+- added snapshot creator script
+- moved new files out of -rpm patch and into separate SourceN entries
+- dropped non-standard compiler flags from MPI builds
+
+* Wed Jul 25 2012 Jussi Lehtola  - 2.1-7.20101006
+- Rebuild due to changed libint.
+
+* Tue Jul 24 2012 Thomas Spura  - 2.1-6.20101006
+- don't run testsuite as it is only usefull when comparing to old outputs
+  (which we don't have at buildtime)
+- define common description macro
+- also build with openmpi/mpich2
+- new url
+
+* Wed Jul 18 2012 Fedora Release Engineering  - 2.1-5.20101006
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
+
+* Thu Jan 12 2012 Fedora Release Engineering  - 2.1-4.20101006
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
+
+* Tue Feb 08 2011 Fedora Release Engineering  - 2.1-3.20101006
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
+
+* Tue Dec 07 2010 Dominik Mierzejewski  2.1-2.20101006
+- make Summary more descriptive
+- use atlas instead of blas/lapack
+- pass special CFLAGS to support libint's higher values of angular momentum
+
+* Fri Dec 03 2010 Dominik Mierzejewski  2.1-1.20101006
+- initial package
diff --git a/cp2k.spec b/cp2k.spec
index 2018ae1..22dd618 100644
--- a/cp2k.spec
+++ b/cp2k.spec
@@ -15,7 +15,7 @@

Name: cp2k
 Version: 2023.1
-Release: 3%{?dist}
+Release: %autorelease
 Summary: Ab Initio Molecular Dynamics
 License: GPLv2+
 URL: http://cp2k.org/
@@ -255,337 +255,4 @@ done
 %{_libdir}/mpich/lib/cp2k/lib*.so

%changelog
-* Wed Jul 19 2023 Fedora Release Engineering  - 2023.1-3
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
-
-* Thu Jan 19 2023 Fedora Release Engineering  - 2023.1-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
-
-* Tue Jan 03 2023 Dominik Mierzejewski  - 2023.1-1
-- update to 2023.1 (#2105463)
-
-* Thu Oct 27 2022 Mamoru TASAKA  - 9.1-4
-- Rebuild for new libxc
-
-* Wed Jul 20 2022 Fedora Release Engineering  - 9.1-3
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
-
-* Tue Mar 22 2022 Dominik Mierzejewski  - 9.1-2
-- fix three failing tests due to wrong LD_LIBRARY_PATH setting
-
-* Wed Mar 16 2022 Dominik Mierzejewski  - 9.1-1
-- update to 9.1 (#2036421)
-- re-enable LTO on x86_64
-
-* Wed Jan 19 2022 Fedora Release Engineering  - 8.2-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
-
-* Thu Sep 30 2021 Dominik Mierzejewski  - 8.2-1
-- update to 8.2 (#1911741)
-- drop obsolete patch
-- enable spglib support
-
-* Tue Jan 26 2021 Fedora Release Engineering  - 7.1-2.20200925gitdbf7a77
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
-
-* Fri Sep 25 2020 Dominik Mierzejewski  - 7.1-1
-- update to post-7.1 snapshot for gcc-10 compatibility (#1786794)
-- [sp]opt variants are no longer built (use OMP_NUM_THREADS=1 instead)
-
-* Mon Aug 10 2020 Iñaki Úcar  - 6.1-10
-- https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
-
-* Sat Aug 01 2020 Fedora Release Engineering  - 6.1-9
-- Second attempt - Rebuilt for
-  https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
-
-* Mon Jul 27 2020 Fedora Release Engineering  - 6.1-8
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
-
-* Tue Jan 28 2020 Fedora Release Engineering  - 6.1-7
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
-
-* Sun Nov 17 2019 Tom Callaway  - 6.1-6
-- build against scalapack (no more libmpiblacs)
-
-* Sat Aug 10 2019 Dominik Mierzejewski  - 6.1-5
-- fix FTBFS due to wrong LDFLAGS override (#1735053)
-
-* Wed Jul 24 2019 Fedora Release Engineering  - 6.1-4
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
-
-* Thu Feb 14 2019 Orion Poplawski  - 6.1-3
-- Rebuild for openmpi 3.1.3
-
-* Thu Jan 31 2019 Fedora Release Engineering  - 6.1-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
-
-* Mon Jul 16 2018 Dominik Mierzejewski  - 6.1-1
-- update to 6.1
-- drop obsolete patches
-- openblas is available on all supported arches, drop conditional atlas support
-
-* Thu Jul 12 2018 Fedora Release Engineering  - 5.1-5
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
-
-* Tue May 22 2018 Dominik Mierzejewski  - 5.1-4
-- rebuild against libxsmm-1.8.3-1 which changed SONAME (#1577497)
-
-* Wed Feb 07 2018 Dominik Mierzejewski  - 5.1-3
-- use upstream patch for libxc-4.x support
-- reorder and adjust patches
-- unbundle fypp
-- use python3 in build scripts
-
-* Wed Feb 07 2018 Fedora Release Engineering  - 5.1-2
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
-
-* Wed Jan 17 2018 Dominik Mierzejewski  - 5.1-1
-- update to 5.1
-- conditionalize testing and disable by default as they take too long
-- test all flavors, not just OpenMPI ssmp
-- fix compilation on 32bit architectures
-
-* Mon Oct 23 2017 Susi Lehtola  - 4.1-5
-- Rebuild against libxc 4.
-
-* Wed Aug 02 2017 Fedora Release Engineering  - 4.1-4
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
-
-* Wed Jul 26 2017 Fedora Release Engineering  - 4.1-3
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
-
-* Sat Jun 17 2017 Dominik Mierzejewski  - 4.1-2
-- build with libxsmm on x86_64 for improved matrix multiplication performance
-- simplify some loops
-- drop support for old blacs (even EL6 has scalapack with blacs now)
-
-* Thu Jun 15 2017 Dominik Mierzejewski  - 4.1-1
-- update to 4.1 + two backported patches
-- build with openblas on supported arches (following scalapack and elpa)
-- don't run tests on armv7hl and s390x (too slow)
-
-* Mon Feb 06 2017 Zbigniew Jędrzejewski-Szmek  - 3.0-6
-- Rebuild for libgfortran.so.4
-
-* Sat Oct 22 2016 Orion Poplawski  - 3.0-5
-- Rebuild for openmpi 2.0
-
-* Thu May 26 2016 Dominik Mierzejewski  - 3.0-4
-- merge cp2k-shared.patch into cp2k-rpm.patch
-- build and install serial version first
-
-* Mon May 09 2016 Dominik Mierzejewski  - 3.0-3
-- filter out all private Requires: and Provides: (#1332985)
-
-* Thu Apr 21 2016 Susi Lehtola  - 3.0-2
-- Build against libxc 3.0.0.
-
-* Sun Apr 10 2016 Dominik Mierzejewski  - 3.0-1
-- update to 3.0 release (#1217862)
-- specify target manually instead of using get_arch_code, it's been removed upstream
-- move shared libraries to private directory and don't invent ABI version
-- separate regtest results tarball is no longer necessary
-- bring back support for building with libxc-2.1.2
-- fix paths for MPI-enabled libraries
-- revamp regtest script calling
-- disable regtests for now, they are hanging in tests/QS/regtest-ri-rpa (#1326661)
-- clean-up spec file (drop unnecessary stuff)
-- use license macro
-
-* Wed Feb 03 2016 Fedora Release Engineering  - 2.7.0-0.4.20150911svn15878
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
-
-* Tue Sep 29 2015 Peter Robinson  2.7.0-0.3.20150911svn15878
-- Rebuild (MPI)
-
-* Fri Sep 11 2015 Dominik Mierzejewski  - 2.7.0-0.2.20150911svn15878
-- update to SVN trunk HEAD (r15878)
-- drop obsolete patch
-- fix ppc64 platform detection
-- don't run regtests on armv7hl for now (too slow)
-
-* Tue Sep 08 2015 Dominik Mierzejewski  - 2.7.0-0.1.20150908svn15859
-- update to SVN trunk HEAD (r15859)
-- drop obsolete patch
-- build shared libraries and include cp2k_shell (#1132973)
-- include data files (#1220730)
-- fix compilation of MPI code on 32-bit platforms
-
-* Mon Aug 24 2015 Dominik Mierzejewski  - 2.6.1-1
-- update to 2.6.1
-- drop obsolete patch
-- use psmp build for regtesting
-- make our regtesting config more similar to upstream
-
-* Sun Aug 16 2015 Zbigniew Jędrzejewski-Szmek  - 2.6.0-6
-- Rebuild for MPI provides
-
-* Mon Jul 27 2015 Sandro Mani  - 2.6.0-5
-- Rebuild for RPM MPI Requires Provides Change
-
-* Wed Jun 17 2015 Fedora Release Engineering  - 2.6.0-4
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
-
-* Sat May 02 2015 Kalev Lember  - 2.6.0-3
-- Rebuilt for GCC 5 C++11 ABI change
-
-* Fri May 01 2015 Dominik Mierzejewski  - 2.6.0-2
-- re-enable tests on i686 and armv7hl, they seem to complete now
-
-* Tue Mar 17 2015 Dominik Mierzejewski  - 2.6.0-1
-- update to 2.6.0 release
-- makedepf90 no longer required (replaced with python script)
-- drop upstreamed patch
-- backport fixes from 2.6 stable branch
-
-* Mon Mar 16 2015 Thomas Spura  - 2.5.1-11
-- Rebuild for changed mpich libraries
-
-* Tue Oct 14 2014 Dominik Mierzejewski  - 2.5.1-10
-- add Linux on non-x86 support to tools/get_arch_code
-
-* Tue Sep 09 2014 Susi Lehtola  - 2.5.1-9
-- Requires: libint(api).
-
-* Sat Aug 16 2014 Fedora Release Engineering  - 2.5.1-8
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
-
-* Tue Jun 24 2014 Dominik Mierzejewski  - 2.5.1-7
-- add ELPA support
-- fix download link for reference test data
-
-* Wed Jun 18 2014 Dominik Mierzejewski  - 2.5.1-6
-- rebuild for libint
-
-* Sat Jun 07 2014 Fedora Release Engineering  - 2.5.1-5
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
-
-* Tue May 20 2014 Thomas Spura  - 2.5.1-4
-- run tests with openmpi on 2 cores
-
-* Tue May 13 2014 Thomas Spura  - 2.5.1-3
-- add upstream reference data for evaluating tests
-
-* Mon May 12 2014 Tom Callaway  - 2.5.1-2
-- compile against new blacs in rawhide
-
-* Fri Mar 14 2014 Dominik Mierzejewski  - 2.5.1-1
-- update to upstream 2.5.1 release
-- drop backported compilation fix
-
-* Tue Mar 11 2014 Dominik Mierzejewski  - 2.5.0-1
-- update to upstream 2.5 release
-- backport compilation fix from SVN
-- fix description (cp2k doesn't implement Car-Parinello Molecular Dynamics)
-
-* Mon Mar 10 2014 Susi Lehtola  - 2.5-0.5.20131112svn13316
-- Rebuild against updated libint.
-
-* Sat Feb 22 2014 Deji Akingunola  - 2.5-0.4.20131112svn13316
-- Rebuild for mpich-3.1
-
-* Mon Dec 23 2013 Susi Lehtola  - 2.5-0.3.20131112svn13316
-- Rebuild against new libint.
-
-* Fri Nov 15 2013 Dominik Mierzejewski  - 2.5-0.2.20131112svn13316
-- use xz to compress SVN snapshot tarball
-
-* Wed Nov 13 2013 Dominik Mierzejewski  - 2.5-0.1.20131112svn13316
-- update to current SVN trunk
-- fix build against atlas >= 3.10.1
-- use non-threaded atlas for OpenMP builds per upstream recommendation
-- fix BR broken by UsrMove feature
-
-* Sat Aug 03 2013 Fedora Release Engineering  - 2.4-6
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild
-
-* Sat Jul 20 2013 Deji Akingunola  - 2.4-5
-- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0
-
-* Sun Jul 14 2013 Dominik Mierzejewski  - 2.4-4
-- rebuild for new OpenMPI
-
-* Tue Jul 02 2013 Dominik Mierzejewski  - 2.4-3
-- build psmp variants (MPI+OpenMP)
-- move ssmp build to main package and drop smp subpackage
-- drop local config files, patch upstream's and symlink when necessary
-- save the output of tools/get_arch_code and re-use it
-
-* Wed Jun 19 2013 Dominik Mierzejewski  - 2.4-2
-- add MPI implementation suffix back to MPI binaries (required by guidelines)
-
-* Mon Jun 17 2013 Dominik Mierzejewski  - 2.4-1
-- update to 2.4 release
-- drop gfortran-4.8 patch (fixed upstream)
-- reorder libraries in LDFLAGS again to follow current upstream config
-- rename both MPI binaries to cp2k.popt
-
-* Thu Apr 18 2013 Dominik Mierzejewski  - 2.4-0.5.20130418
-- correct SVN url in snapshot script
-- update to current SVN trunk (r12842)
-- use (and patch) upstream-provided configs for x86_64 ssmp and popt builds
-- no need to force FC=gfortran anymore
-
-* Wed Apr 17 2013 Dominik Mierzejewski  - 2.4-0.4.20130220
-- fix build with gfortran-4.8 (bug #913927)
-- link with libf77blas for MPI builds to avoid undefined reference to symbol 'dgemm_'
-
-* Sun Apr 14 2013 Dominik Mierzejewski  - 2.4-0.3.20130220
-- fix crashes in fftw on i686 (patch by Michael Banck)
-
-* Fri Feb 22 2013 Dominik Mierzejewski  - 2.4-0.2.20130220
-- add requires for respective blacs and scalapack versions
-
-* Wed Feb 20 2013 Dominik Mierzejewski  - 2.4-0.1.20130220
-- re-enable regtests
-- update to current SVN trunk (2.4)
-- drop svn patch (no longer needed)
-- link with libfftw3_omp for ssmp build
-- reorder libraries in LDFLAGS per M. Guidon's cp2k installation primer
-- add -ffree-line-length-none to Fortran flags
-- add a patch to echo the name of reach test (from Debian package)
-- build with libxc
-- update libint/libderiv options to match current builds
-
-* Wed Feb 13 2013 Fedora Release Engineering  - 2.3-3
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild
-
-* Wed Dec 26 2012 Kevin Fenzi  2.3-2
-- Rebuild for new libmpich
-
-* Wed Sep 05 2012 Dominik Mierzejewski  - 2.3-1
-- updated to 2.3 release
-
-* Sun Aug 26 2012 Dominik Mierzejewski  - 2.3-0.20120825
-- updated to current 2.3 branch (trunk)
-- added snapshot creator script
-- moved new files out of -rpm patch and into separate SourceN entries
-- dropped non-standard compiler flags from MPI builds
-
-* Wed Jul 25 2012 Jussi Lehtola  - 2.1-7.20101006
-- Rebuild due to changed libint.
-
-* Tue Jul 24 2012 Thomas Spura  - 2.1-6.20101006
-- don't run testsuite as it is only usefull when comparing to old outputs
-  (which we don't have at buildtime)
-- define common description macro
-- also build with openmpi/mpich2
-- new url
-
-* Wed Jul 18 2012 Fedora Release Engineering  - 2.1-5.20101006
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild
-
-* Thu Jan 12 2012 Fedora Release Engineering  - 2.1-4.20101006
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild
-
-* Tue Feb 08 2011 Fedora Release Engineering  - 2.1-3.20101006
-- Rebuilt for https://fedoraproject.org/wiki/Fedora_15_Mass_Rebuild
-
-* Tue Dec 07 2010 Dominik Mierzejewski  2.1-2.20101006
-- make Summary more descriptive
-- use atlas instead of blas/lapack
-- pass special CFLAGS to support libint's higher values of angular momentum
-
-* Fri Dec 03 2010 Dominik Mierzejewski  2.1-1.20101006
-- initial package
+%autochangelog