Fix fedora builds

.packit.yaml

@@ -20,7 +20,6 @@ test_command:
   default_identifier: smoke
 
 targets:
-  # TODO: Match F40 release
   - fedora-development-x86_64
   - fedora-development-aarch64
   - fedora-latest-x86_64
@@ -36,7 +35,6 @@ jobs:
     trigger: commit
     branch: master
     project: nightly
-    update_release: true
   - &tests
     job: tests
     trigger: commit

tests/do_regtest.py

@@ -250,7 +250,7 @@ class Config:
         default_ompthreads = 2 if "smp" in args.version else 1
         self.ompthreads = args.ompthreads if args.ompthreads else default_ompthreads
         self.mpiranks = args.mpiranks if self.use_mpi else 1
-        self.num_workers = int(args.maxtasks / self.ompthreads / self.mpiranks)
+        self.num_workers = int(args.maxtasks / self.ompthreads / self.mpiranks) or 1
         self.workers = Semaphore(self.num_workers)
         self.cp2k_root = Path(__file__).resolve().parent.parent
         self.mpiexec = args.mpiexec
@@ -306,11 +306,8 @@ class Config:
             env["CUDA_VISIBLE_DEVICES"] = ",".join(visible_gpu_devices)
             env["HIP_VISIBLE_DEVICES"] = ",".join(visible_gpu_devices)
         env["OMP_NUM_THREADS"] = str(self.ompthreads)
-        exe_path = Path(f"{exe_stem}.{self.version}")
-        if exe_path.is_absolute():
-            cmd = [str(exe_path)]
-        else:
-            cmd = [str(self.binary_dir / f"{exe_stem}.{self.version}")]
+        exe_name = f"{exe_stem}.{self.version}"
+        cmd = [str(self.binary_dir / exe_name)]
         if self.valgrind:
             cmd = ["valgrind", "--error-exitcode=42", "--exit-on-first-error=yes"] + cmd
         if self.use_mpi:

tools/fedora/cp2k.spec

@@ -1,16 +1,5 @@
-# No openmpi on i668 with openmpi 5 in Fedora 40+
-%ifarch %{ix86}
-%bcond_with openmpi
-%else
-%bcond_without openmpi
-%endif
-
-%ifarch x86_64
-%bcond_without libxsmm
-%else
-# See https://bugzilla.redhat.com/show_bug.cgi?id=1515404
-%bcond_with libxsmm
-%endif
+# libxsmm is designed for x86_64 architectures only, see project's README
+%bcond libxsmm %[ "%{_arch}" == "x86_64" ]
 
 # Disable LTO due to https://bugzilla.redhat.com/show_bug.cgi?id=2243158
 %global _lto_cflags %nil
@@ -23,39 +12,31 @@ 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
 
-# Remove testing packages that were previously packaged
-# Can be removed at the end of F40
-# Provides should not be necessary but might as well be thorough
-Provides:      cp2k-testing = 2024.1-5
-Obsoletes:     cp2k-testing < 2024.1-5
-Provides:      cp2k-mpich-testing = 2024.1-5
-Obsoletes:     cp2k-mpich-testing < 2024.1-5
-Provides:      cp2k-openmpi-testing = 2024.1-5
-Obsoletes:     cp2k-openmpi-testing < 2024.1-5
-
+# Drop 32bit architectures
 # Flaky MPI issues on s390x, and upstream do not officially support it yet
 # https://github.com/cp2k/cp2k/issues/3362
-ExcludeArch:   s390x
+ExcludeArch:   %{ix86} s390x
 
 # Build dependencies
 BuildRequires: cmake
+BuildRequires: gcc
 BuildRequires: gcc-gfortran
 BuildRequires: gcc-c++
 BuildRequires: ninja-build
 BuildRequires: python3-fypp
 # Project dependencies
 BuildRequires: flexiblas-devel
-BuildRequires: dbcsr-devel >= 2.6.0
-BuildRequires: fftw-devel
+BuildRequires: cmake(DBCSR)
+BuildRequires: pkgconfig(fftw3)
 %if %{with libxsmm}
-BuildRequires: libxsmm-devel >= 1.8.1-3
+BuildRequires: pkgconfig(libxsmm)
 %endif
-BuildRequires: libxc-devel >= 5.1.0
-BuildRequires: spglib-devel
+# cmake(Libxc) technically fails
+# https://github.com/cp2k/cp2k/issues/3767
+BuildRequires: libxc-devel
+BuildRequires: cmake(Spglib)
 # Test dependencies
 BuildRequires: python3
-# For pathfix.py
-BuildRequires: python3-devel
 
 Requires:      %{name}-common = %{version}-%{release}
 
@@ -92,7 +73,6 @@ Requires:       %{name}%{?_isa} = %{version}-%{release}
 The %{name}-devel package contains libraries and header files for
 developing applications that use %{name}.
 
-%if %{with openmpi}
 %package openmpi
 Summary:        Molecular simulations software - openmpi version
 BuildRequires:  openmpi-devel
@@ -117,8 +97,6 @@ Requires:       %{name}-openmpi%{?_isa} = %{version}-%{release}
 The %{name}-devel package contains libraries and header files for
 developing applications that use %{name}.
 
-%endif
-
 %package mpich
 Summary:        Molecular simulations software - mpich version
 BuildRequires:  mpich-devel
@@ -149,13 +127,8 @@ developing applications that use %{name}.
 rm tools/build_utils/fypp
 rm -r exts/dbcsr
 
-# Fix test files
-%{__python3} %{_rpmconfigdir}/redhat/pathfix.py -i "%{__python3} -Es" -p $(find . -type f -name *.py)
-
 # $MPI_SUFFIX will be evaluated in the loops below, set by mpi modules
 %global _vpath_builddir %{_vendor}-%{_target_os}-build${MPI_SUFFIX:-_serial}
-# We are running the module load/unload manually until there is a macro-like way to expand this
-. /etc/profile.d/modules.sh
 
 
 %build
@@ -172,7 +145,7 @@ cmake_common_args=(
   "-DCP2K_USE_LIBINT2:BOOL=OFF"  # Detection is broken
   "-DCP2K_USE_SPGLIB:BOOL=ON"
 )
-for mpi in '' mpich %{?with_openmpi:openmpi}; do
+for mpi in '' mpich openmpi; do
   if [ -n "$mpi" ]; then
     module load mpi/${mpi}-%{_arch}
     cmake_mpi_args=(
@@ -199,7 +172,7 @@ for mpi in '' mpich %{?with_openmpi:openmpi}; do
 done
 
 %install
-for mpi in '' mpich %{?with_openmpi:openmpi}; do
+for mpi in '' mpich openmpi; do
   [ -n "$mpi" ] && module load mpi/${mpi}-%{_arch}
   %cmake_install
   [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
@@ -207,9 +180,7 @@ done
 
 # TODO: Properly separate the installation of unit tests
 rm -f %{_buildrootdir}/**/%{_bindir}/*_unittest.*
-%if %{with openmpi}
 rm -f %{_buildrootdir}/**/%{_libdir}/openmpi/bin/*_unittest.*
-%endif
 rm -f %{_buildrootdir}/**/%{_libdir}/mpich/bin/*_unittest.*
 
 
@@ -219,10 +190,9 @@ export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/data
 export PRTE_MCA_rmaps_default_mapping_policy=:oversubscribe
 test_common_args=(
   "--skip_regtests"
-  "--maxtasks 4"  # Hard-coding maxtasks to avoid hanging. oversubscription should not matter
   "--ompthreads 2"
 )
-for mpi in '' mpich %{?with_openmpi:openmpi} ; do
+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}
@@ -231,21 +201,21 @@ for mpi in '' mpich %{?with_openmpi:openmpi} ; do
     # Note, final position arguments are also here
     test_mpi_args=(
       "--mpiranks 2"
-      "local_${mpi}"
       "psmp"
     )
   else
     bindir=%{_bindir}
     libdir=%{_libdir}
     test_mpi_args=(
-      "local"
       "ssmp"
     )
   fi
   # Run packaged do_regtest.sh with appropriate buildroot runpaths
+  # Note: Running unittests only in the spec file which are not packaged,
+  # so the binary folder should point to the build directory
   env PATH=%{buildroot}${bindir}:${PATH} \
     LD_LIBRARY_PATH=%{buildroot}${libdir} \
-    tests/do_regtest.py %{buildroot}${bindir} ${test_mpi_args[@]}
+    tests/do_regtest.py ${test_common_args[@]} %{_vpath_builddir}/bin ${test_mpi_args[@]}
   [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
 done
 
@@ -270,7 +240,6 @@ done
 %{_libdir}/libcp2k.so
 %{_libdir}/pkgconfig/libcp2k.pc
 
-%if %{with openmpi}
 %files openmpi
 %{_libdir}/openmpi/bin/cp2k.psmp
 %{_libdir}/openmpi/bin/dumpdcd.psmp
@@ -286,7 +255,6 @@ done
 %{_libdir}/openmpi/lib/cmake/cp2k/
 %{_libdir}/openmpi/lib/libcp2k.so
 %{_libdir}/openmpi/lib/pkgconfig/libcp2k.pc
-%endif
 
 %files mpich
 %{_libdir}/mpich/bin/cp2k.psmp

tools/fedora/tests/do_regtest.sh

@@ -7,7 +7,7 @@ rlJournalStart
   rlPhaseStartTest
     [[ -z "${CP2K_VARIANT}" ]] && rlDie "No CP2K_VARIANT environment variable set"
 
-    rlRun "cd ${TMT_TREE}/tests" 0 "cd to cp2k tests folder"
+    rlRun "pushd tests" 0 "cd to cp2k tests folder"
 
     rlRun "args=\"--maxtasks $(nproc) --ompthreads 2\"" 0 "Set base arguments"
     [[ "${CP2K_SKIP_UNITTEST,,}" == "true" ]] && rlRun "args=\"\$args --skip_unittests\"" 0 "Skip unit tests"
@@ -16,12 +16,14 @@ rlJournalStart
 
     if [[ "${CP2K_VARIANT}" != "serial" ]]; then
       rlRun "module avail" 0 "Show available modules"
-      rlRun "module load mpi/${CP2K_VARIANT}" 0 "Load MPI module: ${CP2K_VARIANT}"
+      rlRun "module load mpi/${CP2K_VARIANT}-$(arch)" 0 "Load MPI module: ${CP2K_VARIANT}"
       rlRun "args=\"\$args --mpiranks 2\"" 0 "Set MPI arguments"
       rlRun "args=\"\$args $MPI_BIN psmp\"" 0 "Set run specific arguments"
     else
       rlRun "args=\"\$args /usr/bin ssmp\"" 0 "Set run specific arguments"
     fi
     rlRun "./do_regtest.py $args" 0 "Run regression tests"
+
+    rlRun "popd"
   rlPhaseEnd
 rlJournalEnd

tools/fedora/tests/regression.fmf

@@ -1,6 +1,7 @@
 summary: Run regression tests
 framework: beakerlib
-test: ./do_regtest.sh
+path: /
+test: ./tools/fedora/tests/do_regtest.sh
 # TODO: Reduce the tests duration
 duration: 2h
 environment+: