Use pre-built libint archive with spack (2.11.2 -> 2.13.1) (#4923)

make_cp2k.sh

@@ -160,7 +160,7 @@ else
   MAX_PROCS=-1
   NUM_PROCS=${NUM_PROCS:-8}
 fi
-NUM_PACKAGES=4
+NUM_PACKAGES=2
 NVCC_VERSION=0
 REBUILD_CP2K="no"
 RUN_TEST="no"
@@ -1032,7 +1032,7 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
   fi
 
   # Disable PEXSI because of an issue with SuperLU using recent GCC versions
-  if ((CUDA_SM_CODE > 0)) || ((GCC_VERSION_NEWEST > 14)); then
+  if ((CUDA_SM_CODE > 0)) || ([[ "${GCC_VERSION}" == "auto" ]] && ((GCC_VERSION_NEWEST > 14))); then
     sed -E -e '/\s*-\s+"pexsi@/ s/^ /#/' -i "${CP2K_CONFIG_FILE}"
     echo "INFO: PEXSI has been disabled because CUDA or GCC 15 is used"
   fi

tools/spack/cp2k_deps_p.yaml

@@ -120,7 +120,6 @@ spack:
     libint:
       require:
         - "+fortran"
-        - "tune=cp2k-lmax-5"
 
     libxc:
       require:
@@ -192,7 +191,7 @@ spack:
     - "greenx@2.2"
     - "hdf5@1.14.6"
     - "libfabric@2.4.0"
-    - "libint@2.11.2"
+    - "libint@2.13.1-cp2k-lmax-5"
     - "libsmeagol@1.2"
     - "libvdwxc@0.5.0"
     - "libvori@220621"

tools/spack/cp2k_deps_s-static.yaml

@@ -75,7 +75,6 @@ spack:
       require:
         - "+fortran"
         - "~shared"
-        - "tune=cp2k-lmax-5"
 
     libxc:
       require:
@@ -102,7 +101,7 @@ spack:
     - "dftd4@3.7.0"
     - "fftw@3.3.10"
 #   - "hdf5@1.14.6"
-    - "libint@2.11.2"
+    - "libint@2.13.1-cp2k-lmax-5"
     - "libvori@220621"
     - "libxc@7.0.0"
     - "libxsmm@1.17-cp2k"

tools/spack/cp2k_deps_s.yaml

@@ -79,7 +79,6 @@ spack:
     libint:
       require:
         - "+fortran"
-        - "tune=cp2k-lmax-5"
 
     libxc:
       require:
@@ -117,7 +116,7 @@ spack:
     - "fftw@3.3.10"
     - "greenx@2.2"
     - "hdf5@1.14.6"
-    - "libint@2.11.2"
+    - "libint@2.13.1-cp2k-lmax-5"
     - "libvori@220621"
     - "libxc@7.0.0"
     - "libxsmm@1.17-cp2k"

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

@@ -0,0 +1,67 @@
+# Copyright Spack Project Developers. See COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import os
+
+from spack_repo.builtin.build_systems.cmake import CMakePackage
+
+from spack.package import *
+
+
+class Libint(CMakePackage):
+    """Libint is a high-performance library for computing Gaussian integrals in quantum mechanics.
+    This recipe is tailored for CP2K and requires a pre-built libint archive with the source code
+    generated for a specific maximum l value.
+    """
+
+    homepage = "https://github.com/evaleev/libint"
+    url = "https://www.cp2k.org/static/downloads/libint-v2.13.1.tar.xz"
+
+    maintainers("mkrack")
+
+    license("LGPL-3.0-only")
+
+    version(
+        "2.13.1-cp2k-lmax-7",
+        sha256="ba19571deefa5c3063e620210c87cf706ef8d75b47f3b0d66547f889f906b3dd",
+    )
+    version(
+        "2.13.1-cp2k-lmax-6",
+        sha256="a7990c4862d549e6328596f20b8a7ece40ded396b953d5d5d7c3200f13e37429",
+    )
+    version(
+        "2.13.1-cp2k-lmax-5",
+        sha256="527000f915bea9879391273b96689a8c2b98beeec37cb64637e3c11dd421a5e8",
+    )
+    version(
+        "2.13.1-cp2k-lmax-4",
+        sha256="8ff388fbf171635420fdfdbafc7dc949e9cf4c0b6a62f23dac3af8b1c942d407",
+    )
+
+    variant("fortran", default=True, description="Build Fortran interface")
+    variant("pic", default=True, description="Build position independent code")
+    variant("shared", default=False, description="Build shared library")
+
+    # Build dependencies
+    depends_on("c", type="build")
+    depends_on("cxx", type="build")
+    depends_on("fortran", type="build", when="+fortran")
+
+    depends_on("boost", type="build")
+    depends_on("eigen", type="build")
+
+    def setup_build_environment(self, env):
+        env.append_flags("CXXFLAGS", "-g1")
+
+    def cmake_args(self):
+        args = [
+            self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
+            self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"),
+            self.define_from_variant("LIBINT2_ENABLE_FORTRAN", "fortran"),
+        ]
+        return args
+
+    @property
+    def libs(self):
+        return find_libraries("libint2", self.spec.prefix, shared=True, recursive=True)