Add local spack recipe for libxs (#5366)

make_cp2k.sh

@@ -231,7 +231,7 @@ while [[ $# -gt 0 ]]; do
             case "${CP2K_VERSION}" in
               ssmp-static)
                 CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=ON"
-                for package in libfci libint2 libxc libxsmm spglib vori tblite; do
+                for package in libfci libint2 libxc libxs spglib vori tblite; do
                   CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${package^^}=ON"
                 done
                 for package in ace deepmd gauxc greenx hdf5 libtorch pexsi trexio; do
@@ -269,17 +269,17 @@ while [[ $# -gt 0 ]]; do
             CMAKE_FEATURE_FLAG_ALL="-DCP2K_USE_EVERYTHING=${ON_OFF}"
             for package in adios2 cosma deepmdkit dla-future dla-future-fortran elpa \
               gauxc greenx hdf5 libfci libfabric libint libvdwxc libsmeagol libvori libxc \
-              libxsmm mimic-mcl openpmd-api pace pexsi plumed py-torch sirius spfft \
+              libxs mimic-mcl openpmd-api pace pexsi plumed py-torch sirius spfft \
               spglib spla tblite trexio; do
               SED_PATTERN_LIST+=" -e '/\s*-\s+\"${package}@/ ${SUBST}"
             done
-            # dbcsr must use blas as fallback when libxsmm is disabled
+            # dbcsr must use blas as fallback when libxs/libxsmm is disabled
             if [[ "${ON_OFF}" == "OFF" ]]; then
               SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=libxsmm\"/ s/libxsmm/blas/'"
             fi
             ;;
           ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci | libint2 | \
-            libsmeagol | libtorch | libxc | libxsmm | mimic | openpmd | pexsi | plumed | spglib | \
+            libsmeagol | libtorch | libxc | libxs | mimic | openpmd | pexsi | plumed | spglib | \
             tblite | trexio | vori)
             CMAKE_FEATURE_FLAGS+=" -DCP2K_USE_${2^^}=${ON_OFF}"
             # Translate package selection to sed pattern
@@ -333,8 +333,9 @@ while [[ $# -gt 0 ]]; do
                   SED_PATTERN_LIST+=" -e '/\s*-\s+\"gauxc@/ ${SUBST}"
                 fi
                 ;;
-              libxsmm)
+              libxs)
                 SED_PATTERN_LIST+=" -e '/\s*-\s+\"${2,,}@/ ${SUBST}"
+                SED_PATTERN_LIST+=" -e '/\s*-\s+\"libxsmm@/ ${SUBST}"
                 if [[ "${ON_OFF}" == "OFF" ]]; then
                   SED_PATTERN_LIST+=" -e '/\s*-\s+\"smm=${2,,}\"/ s/${2,,}/blas/'"
                 fi
@@ -678,7 +679,7 @@ if [[ "${HELP}" == "yes" ]]; then
   echo " - The folder ${CP2K_ROOT}/install is updated after each successful run"
   echo ""
   echo "Packages: all | ace | cosma | deepmd | dftd4 | dlaf | elpa | fftw3 | gauxc | greenx | hdf5 | libfci |"
-  echo "          libint | libsmeagol | libtorch | libvdwxc | libxsmm | mimic | openpmd | pexsi | plumed |"
+  echo "          libint | libsmeagol | libtorch | libvdwxc | libxs | mimic | openpmd | pexsi | plumed |"
   echo "          sirius | spfft | spglib | spla | tblite | trexio | vori "
   echo ""
   echo "Features: cray_pm_accel_energy | cusolver_mp | dbm_gpu | elpa_gpu | grid_gpu | pw_gpu |"

tools/spack/cp2k_deps_p.yaml

@@ -64,6 +64,10 @@ spack:
       require:
         - openblas
 
+    libxs:
+      require:
+        - "+fortran"
+
     libxsmm:
       require:
         - "blas=default"
@@ -207,6 +211,7 @@ spack:
     - "libvdwxc@0.5.0"
     - "libvori@220621"
     - "libxc@7.0.0"
+    - "libxs@20260605"
     - "libxsmm@1.17-cp2k"
     - "mimic-mcl@3.0.0"
     - "netlib-scalapack@2.2.3"

tools/spack/cp2k_deps_s-static.yaml

@@ -44,6 +44,11 @@ spack:
       require:
         - openblas
 
+    libxs:
+      require:
+        - "+fortran"
+        - "~shared"
+
     libxsmm:
       require:
         - "blas=default"
@@ -105,6 +110,7 @@ spack:
     - "libint@2.13.1-cp2k-lmax-5"
     - "libvori@220621"
     - "libxc@7.0.0"
+    - "libxs@20260605"
     - "libxsmm@1.17-cp2k"
     - "openblas@0.3.33"
     - "pace@2025.12.4.1"

tools/spack/cp2k_deps_s.yaml

@@ -50,6 +50,10 @@ spack:
       require:
         - openblas
 
+    libxs:
+      require:
+        - "+fortran"
+
     libxsmm:
       require:
         - "blas=default"
@@ -130,6 +134,7 @@ spack:
     - "libint@2.13.1-cp2k-lmax-5"
     - "libvori@220621"
     - "libxc@7.0.0"
+    - "libxs@20260605"
     - "libxsmm@1.17-cp2k"
     - "openblas@0.3.33"
     - "pace@2025.12.4.1"

tools/spack/spack_repo/cp2k_dev/packages/libxs/package.py

@@ -0,0 +1,48 @@
+# Copyright Spack Project Developers. See COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack_repo.builtin.build_systems.cmake import CMakePackage
+
+from spack.package import *
+
+
+class Libxs(CMakePackage):
+    """LIBXS is a portable C library providing building blocks for memory
+    operations, numerics, synchronization, and more -- with a focus on
+    performance and minimal dependencies. Targets x86-64, AArch64, and RISC-V;
+    requires only a C89 compiler. Originally developed as part of LIBXSMM.
+    """
+
+    maintainers("hfp", "mkrack", "mtaillefumier")
+
+    homepage = "hhttps://libxs.readthedocs.io/en/latest"
+    url = (
+        "https://github.com/hfp/libxs/archiv/libxs-ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0.tar.gz"
+    )
+    git = "https://github.com/hfp/libxs.git"
+
+    license("BSD-3-Clause", checked_by="mkrack")
+
+    version("main", branch="main")
+    version("20260605", commit="ab416130f8c9f7edb8c1bf3d3abaf402f61d0fe0")
+
+    variant("fortran", default=False, description="Build Fortran module interface")
+    variant("pic", default=True, description="Build position independent code")
+    variant("shared", default=False, description="Build shared libraries (otherwise static)")
+
+    depends_on("cmake@3.13:", type="build")
+    depends_on("c", type="build")
+    depends_on("cxx", type="build")
+    depends_on("fortran", type="build", when="+fortran")
+
+    depends_on("libxsmm")
+
+    def cmake_args(self):
+        spec = self.spec
+        args = [
+            self.define_from_variant("LIBXS_FORTRAN", "fortran"),
+            self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
+            self.define_from_variant("LIBXS_SHARED", "shared"),
+        ]
+        return args

tools/spack/spack_repo/cp2k_dev/packages/libxsmm/package.py

@@ -28,6 +28,7 @@ class Libxsmm(MakefilePackage):
     # after 2.0 release.
     version("main-2023-11", commit="0d9be905527ba575c14ca5d3b4c9673916c868b2")
     version("main", branch="main")
+    version("20260526-cp2k", commit="0cea22fdc34ec54bc59ffb47a43cb3e28b26d3e0")
     version("1.17-cp2k", commit="e0c4a2389afba36c453233ad7de07bd92c715bec")
     version(
         "1.17",