fedora: Optimize builds (#3268)

Signed-off-by: Cristian Le <cristian.le@mpsd.mpg.de>

.fmf/version

@@ -0,0 +1 @@
+1

.packit.yaml

@@ -1,13 +1,23 @@
 specfile_path: tools/fedora/cp2k.spec
 files_to_sync:
-  - src: tools/fedora/cp2k.spec
-    dest: cp2k.spec
+  - src: tools/fedora/
+    dest: ./
+    filters:
+      - "- plans/main.fmf.dist-git"
+  - src: tools/fedora/plans/main.fmf.dist-git
+    dest: plans/main.fmf
+  - src: .fmf/
+    dest: .fmf/
   - .packit.yaml
 upstream_package_name: cp2k
 downstream_package_name: cp2k
 update_release: false
 upstream_tag_template: v{version}
 
+# Run only smoke tests by default
+test_command:
+  default_identifier: smoke
+
 jobs:
   - job: copr_build
     trigger: commit
@@ -17,15 +27,47 @@ jobs:
     additional_repos:
       - copr://@scikit-build/release
     targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
+      - fedora-development-x86_64
+      - fedora-development-aarch64
+  - job: tests
+    trigger: commit
+    targets:
+      - fedora-development-x86_64
+      - fedora-development-aarch64
+    tmt_plan: .*/smoke
   - job: copr_build
     trigger: release
     owner: lecris
     project: release
     targets:
-      - fedora-all-x86_64
-      - fedora-all-aarch64
+      - fedora-development-x86_64
+      - fedora-development-aarch64
+  - job: copr_build
+    trigger: pull_request
+    manual_trigger: true
+    owner: lecris
+    project: cp2k
+    update_release: true
+    release_suffix: "{PACKIT_RPMSPEC_RELEASE}"
+    targets:
+      - fedora-development-x86_64
+      - fedora-development-aarch64
+  - job: tests
+    identifier: smoke
+    trigger: pull_request
+    manual_trigger: true
+    targets:
+      - fedora-development-x86_64
+      - fedora-development-aarch64
+    tmt_plan: .*/smoke
+  - job: tests
+    identifier: full
+    trigger: pull_request
+    manual_trigger: true
+    targets:
+      - fedora-development-x86_64
+      - fedora-development-aarch64
+    tmt_plan: .*/full
   - job: propose_downstream
     trigger: release
     dist_git_branches:

tests/do_regtest.py

@@ -42,6 +42,10 @@ KEEPALIVE_SKIP_DIRS = [
 ]
 
 
+def cp2k_stem() -> str:
+    return os.getenv("CP2K_STEM", "cp2k")
+
+
 # ======================================================================================
 async def main() -> None:
     parser = argparse.ArgumentParser(description="Runs CP2K regression test suite.")
@@ -64,6 +68,8 @@ async def main() -> None:
     parser.add_argument("--restrictdir", action="append")
     parser.add_argument("--skipdir", action="append")
     parser.add_argument("--workbasedir", type=Path)
+    parser.add_argument("--skip_unittests", action="store_true")
+    parser.add_argument("--skip_regtests", action="store_true")
     parser.add_argument("arch")
     parser.add_argument("version")
     cfg = Config(parser.parse_args())
@@ -72,7 +78,9 @@ async def main() -> None:
     start_time = time.perf_counter()
 
     # Query CP2K binary for feature flags.
-    version_bytes, _ = await (await cfg.launch_exe("cp2k", "--version")).communicate()
+    version_bytes, _ = await (
+        await cfg.launch_exe(cp2k_stem(), "--version")
+    ).communicate()
     version_output = version_bytes.decode("utf8", errors="replace")
     flags_line = re.search(r" cp2kflags:(.*)\n", version_output)
     if not flags_line:
@@ -252,6 +260,8 @@ class Config:
         self.max_errors = args.maxerrors
         self.restrictdirs = args.restrictdir if args.restrictdir else [".*"]
         self.skipdirs = args.skipdir if args.skipdir else []
+        self.skip_unittests = args.skip_unittests
+        self.skip_regtests = args.skip_regtests
         datestamp = datetime.now().strftime("%Y-%m-%d_%H-%M-%S")
         leaf_dir = f"TEST-{args.arch}-{args.version}-{datestamp}"
         self.work_base_dir = (
@@ -294,7 +304,13 @@ 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)
-        cmd = [str(self.cp2k_root / "exe" / self.arch / f"{exe_stem}.{self.version}")]
+        exe_path = Path(f"{exe_stem}.{self.version}")
+        if exe_path.is_absolute():
+            cmd = [str(exe_path)]
+        else:
+            cmd = [
+                str(self.cp2k_root / "exe" / self.arch / f"{exe_stem}.{self.version}")
+            ]
         if self.valgrind:
             cmd = ["valgrind", "--error-exitcode=42", "--exit-on-first-error=yes"] + cmd
         if self.use_mpi:
@@ -430,7 +446,9 @@ class Cp2kShell:
 
     async def start(self) -> None:
         assert self._child is None
-        self._child = await self.cfg.launch_exe("cp2k", "--shell", cwd=self.workdir)
+        self._child = await self.cfg.launch_exe(
+            cp2k_stem(), "--shell", cwd=self.workdir
+        )
         await self.ready()
         await self.sendline("HARSH")  # With harsh mode any error leads to an abort.
         await self.ready()
@@ -496,7 +514,11 @@ async def wait_for_child_process(
 # ======================================================================================
 async def run_batch(batch: Batch, cfg: Config) -> BatchResult:
     async with cfg.workers:
-        results = (await run_unittests(batch, cfg)) + (await run_regtests(batch, cfg))
+        results = []
+        if not cfg.skip_unittests:
+            results += await run_unittests(batch, cfg)
+        if not cfg.skip_regtests:
+            results += await run_regtests(batch, cfg)
         return BatchResult(batch, results)
 
 
@@ -571,7 +593,7 @@ async def run_regtests_classic(batch: Batch, cfg: Config) -> List[TestResult]:
     for test in batch.regtests:
         start_time = time.perf_counter()
         start_dirsize = dirsize(batch.workdir)
-        child = await cfg.launch_exe("cp2k", test.inp_fn, cwd=batch.workdir)
+        child = await cfg.launch_exe(cp2k_stem(), test.inp_fn, cwd=batch.workdir)
         output, returncode, timed_out = await wait_for_child_process(child, cfg.timeout)
         test.out_path.write_bytes(output)
         duration = time.perf_counter() - start_time

tools/fedora/cp2k.spec

@@ -12,6 +12,13 @@
 %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
+
 # Disable LTO due to https://bugzilla.redhat.com/show_bug.cgi?id=2243158
 %global _lto_cflags %nil
 
@@ -34,12 +41,11 @@ BuildRequires: bc
 BuildRequires: fftw-devel
 BuildRequires: gcc-c++
 BuildRequires: gcc-gfortran
+BuildRequires: ninja-build
 BuildRequires: glibc-langpack-en
 BuildRequires: dbcsr-devel >= %{dbcsr_version}
-BuildRequires: libint2-devel
 BuildRequires: libxc-devel >= 5.1.0
-%ifarch x86_64
-# See https://bugzilla.redhat.com/show_bug.cgi?id=1515404
+%if %{with libxsmm}
 BuildRequires: libxsmm-devel >= 1.8.1-3
 %endif
 BuildRequires: python3-fypp
@@ -47,9 +53,6 @@ BuildRequires: spglib-devel
 BuildRequires: /usr/bin/hostname
 BuildRequires: python3-devel
 
-# Libint can break the API between releases
-Requires: libint2(api)%{?_isa}
-
 Requires: %{name}-common = %{version}-%{release}
 
 %global _description %{expand:
@@ -83,20 +86,12 @@ Requires: %{name}%{?_isa} = %{version}-%{release}
 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
 Requires: %{name}-common = %{version}-%{release}
 # Libint may have API breakage
@@ -116,13 +111,6 @@ Requires: %{name}-openmpi%{?_isa} = %{version}-%{release}
 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
@@ -130,7 +118,6 @@ 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
 Requires: %{name}-common = %{version}-%{release}
@@ -151,13 +138,6 @@ Requires: %{name}-mpich%{?_isa} = %{version}-%{release}
 The %{name}-devel package contains libraries and header files for
 developing applications that use %{name}.
 
-%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
 %autosetup -p1
@@ -168,91 +148,82 @@ 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}
+# We are running the module load/unload manually until there is a macro-like way to expand this
+. /etc/profile.d/modules.sh
+
 
 %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
-
-
-%if %{with openmpi}
-%{_openmpi_load}
-%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}
-%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=$MPI_SUFFIX \
-   -DCP2K_DATA_DIR:PATH=%{_datadir}/cp2k/data \
-   -DCP2K_USE_MPI_F08:BOOL=ON
-%cmake_build
-%{_mpich_unload}
-
-%install
-%cmake_install
-
-%if %{with openmpi}
-%{_openmpi_load}
-%cmake_install
-%{_openmpi_unload}
-%endif
-
-%{_mpich_load}
-%cmake_install
-%{_mpich_unload}
-
-%if %{with check}
-# regtests take ~12 hours on aarch64 and ~48h on s390x
-%check
-. /etc/profile.d/modules.sh
-export CP2K_DATA_DIR=%{buildroot}%{_datadir}/cp2k/data
-status=0
-for mpi in '' mpich %{?with_openmpi:openmpi} ; do
-# A couple tests fail on ppc64le - https://github.com/cp2k/cp2k/issues/3077
-%ifarch ppc64le
-  fail=0
-%else
-  # Do not fail for now
-  fail=0
-%endif
-  # TODO - set maxtasks based on # cores?
+cmake_common_args=(
+  "-G Ninja"
+  "-DCP2K_DEBUG_MODE:BOOL=OFF"
+  "-DCP2K_BLAS_VENDOR:STRING=FlexiBLAS"
+  "-DCP2K_USE_STATIC_BLAS:BOOL=OFF"
+  "-DCP2K_ENABLE_REGTESTS:BOOL=%{?with_check:ON}%{?without_check:OFF}"
+  # Dependencies already packaged
+  "-DCP2K_USE_SPGLIB:BOOL=ON"
+  "-DCP2K_USE_LIBXC:BOOL=ON"
+  "-DCP2K_USE_FFTW3:BOOL=ON"
+  # TODO: Fix Libint2 detection
+  "-DCP2K_USE_LIBINT2:BOOL=OFF"
+  "-DCP2K_USE_LIBXSMM:BOOL=%{?with_libxsmm:ON}%{?without_libxsmm:OFF}"
+  # Missing dependencies
+  "-DCP2K_USE_ELPA:BOOL=OFF"
+  "-DCP2K_USE_PEXSI:BOOL=OFF"
+  "-DCP2K_USE_SUPERLU:BOOL=OFF"
+  "-DCP2K_USE_COSMA:BOOL=OFF"
+  "-DCP2K_USE_PLUMED:BOOL=OFF"
+  "-DCP2K_USE_VORI:BOOL=OFF"
+  "-DCP2K_USE_PEXSI:BOOL=OFF"
+  "-DCP2K_USE_QUIP:BOOL=OFF"
+  "-DCP2K_USE_LIBTORCH:BOOL=OFF"
+  "-DCP2K_USE_SPLA:BOOL=OFF"
+  "-DCP2K_USE_METIS:BOOL=OFF"
+  "-DCP2K_USE_DLAF:BOOL=OFF"
+)
+for mpi in '' mpich %{?with_openmpi:openmpi}; do
   if [ -n "$mpi" ]; then
     module load mpi/${mpi}-%{_arch}
-    libdir=${MPI_LIB}/cp2k
-    mpiopts="--maxtasks 4 --mpiranks 2 --ompthreads 2"
-    par=p
-    suf="-${mpi}"
+    cmake_mpi_args=(
+      "-DCMAKE_INSTALL_PREFIX:PATH=${MPI_HOME}"
+      "-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_F08:BOOL=ON"
+    )
   else
-    libdir=%{_libdir}/cp2k
-    mpiopts="--maxtasks 4 --ompthreads 2"
-    par=s
-    suf=""
+    cmake_mpi_args=(
+      "-DCP2K_USE_MPI:BOOL=OFF"
+      "-DCMAKE_INSTALL_Fortran_MODULES:PATH=%{_fmoddir}/cp2k"
+    )
   fi
-  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
+  %cmake \
+    ${cmake_common_args[@]} \
+    ${cmake_mpi_args[@]}
+  %cmake_build
+
+  [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
 done
-exit $status
+
+%install
+for mpi in '' mpich %{?with_openmpi:openmpi}; do
+  [ -n "$mpi" ] && module load mpi/${mpi}-%{_arch}
+  %cmake_install
+  [ -n "$mpi" ] && module unload mpi/${mpi}-%{_arch}
+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.*
+
+
+%check
+# Tests are done in the tmt envrionment
+
 
 %files common
 %license LICENSE
@@ -275,15 +246,6 @@ exit $status
 %{_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.psmp
@@ -300,15 +262,6 @@ exit $status
 %{_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
@@ -327,14 +280,5 @@ exit $status
 %{_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

tools/fedora/plans/main.fmf.dist-git

@@ -0,0 +1,4 @@
+discover:
+  how: fmf
+  dist-git-source: true
+  dist-git-extract: cp2k-*/

tools/fedora/plans/regression.fmf

@@ -0,0 +1,20 @@
+summary:
+  Test the bundled tests
+discover+:
+  how: fmf
+execute:
+  how: tmt
+# Currently using testing-farm/artemis which allows setting hardware requirements
+# Virtual and other providers should be available at some point as well
+provision:
+  hardware:
+    cpu:
+      processors: ">=4"
+
+/full:
+  summary+: (Full)
+
+/smoke:
+  summary+: (Smoke)
+  environment:
+    CP2K_SMOKE_ONLY: true

tools/fedora/tests/do_regtest.sh

@@ -0,0 +1,27 @@
+#!/bin/bash
+# vim: dict+=/usr/share/beakerlib/dictionary.vim cpt=.,w,b,u,t,i,k
+# shellcheck disable=all
+source /usr/share/beakerlib/beakerlib.sh || exit 1
+
+rlJournalStart
+  rlPhaseStartTest
+    [[ -z "${CP2K_VARIANT}" ]] && rlDie "No CP2K_VARIANT environment variable set"
+
+    rlRun "cd ../../../tests" 0 "cd to cp2k tests folder"
+
+    rlRun "args=\"--maxtasks $(nproc) --ompthreads 2 --skip_unittests\"" 0 "Set base arguments"
+    [[ "${CP2K_SMOKE_ONLY,,}" == "true" ]] && rlRun "args=\"\$args --smoketest\"" 0 "Set smoketest flag"
+
+    if [[ "${CP2K_VARIANT}" != "serial" ]]; then
+      rlRun "module avail" 0 "Show available modules"
+      rlRun "module load mpi/${CP2K_VARIANT}" 0 "Load MPI module: ${CP2K_VARIANT}"
+      rlRun "export CP2K_STEM=$MPI_BIN/cp2k" 0 "Export CP2K_STEM"
+      rlRun "args=\"\$args --mpiranks 2\"" 0 "Set MPI arguments"
+      rlRun "args=\"\$args local-${CP2K_VARIANT} psmp\"" 0 "Set run specific arguments"
+    else
+      rlRun "export CP2K_STEM=/usr/bin/cp2k" 0 "Export CP2K_STEM"
+      rlRun "args=\"\$args local ssmp\"" 0 "Set run specific arguments"
+    fi
+    rlRun "./do_regtest.py $args" 0 "Run regression tests"
+  rlPhaseEnd
+rlJournalEnd

tools/fedora/tests/regression.fmf

@@ -0,0 +1,23 @@
+summary: Run regression tests
+framework: beakerlib
+test: ./do_regtest.sh
+# TODO: Reduce the tests duration
+duration: 2h
+
+/serial:
+  summary+: (serial)
+  environment+:
+    CP2K_VARIANT: serial
+/openmpi:
+  summary+: (openmpi)
+  environment+:
+    CP2K_VARIANT: openmpi
+    # prterun blocks running mpiexec as root. Set some environment variables to workaround it
+    OMPI_ALLOW_RUN_AS_ROOT: 1
+    OMPI_ALLOW_RUN_AS_ROOT_CONFIRM: 1
+  # TODO: Investigate why openmpi tests are significantly slower
+  duration: 6h
+/mpich:
+  summary+: (mpich)
+  environment+:
+    CP2K_VARIANT: mpich

tools/precommit/precommit.py

@@ -92,6 +92,8 @@ def main() -> None:
                 continue
             if root.startswith("./tools/minimax_tools/1_xData"):
                 continue
+            if root.startswith("./tools/fedora"):
+                continue
             if root.startswith("./data/DFTB/scc"):
                 continue
             if root.startswith("./arch"):