Include last missing package TBLITE in spack build

make_cp2k.sh

@@ -641,7 +641,6 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
         -DCP2K_USE_LIBXSMM=ON \
         -DCP2K_USE_MPI=ON \
         -DCP2K_USE_OPENPMD=ON \
-        -DCP2K_USE_TBLITE=OFF \
         -Werror=dev |&
         tee "${CMAKE_BUILD_PATH}/cmake.log"
       EXIT_CODE=$?
@@ -659,7 +658,6 @@ if [[ ! -d "${CMAKE_BUILD_PATH}" ]]; then
         -DCP2K_USE_LIBXSMM=ON \
         -DCP2K_USE_MPI=OFF \
         -DCP2K_USE_OPENPMD=OFF \
-        -DCP2K_USE_TBLITE=OFF \
         -Werror=dev |&
         tee "${CMAKE_BUILD_PATH}/cmake.log"
       EXIT_CODE=$?

tools/spack/cp2k_deps_psmp.yaml

@@ -181,7 +181,7 @@ spack:
     - "spfft@1.1.1"
     - "spglib@2.5.0"
     - "spla@1.6.1"
-#   - "tblite@0.5.0 CMake build error for mctc-lib: target OpenMP::OpenMP_Fortran not found"
+    - "tblite@0.5.0"
     - "trexio@2.5.0"
 
   view:

tools/spack/cp2k_deps_ssmp.yaml

@@ -110,7 +110,7 @@ spack:
     - "pace@2025.12.4"
     - "py-torch@2.9.0"
     - "spglib@2.5.0"
-#   - "tblite@0.5.0" CMake build error for mctc-lib: target OpenMP::OpenMP_Fortran not found
+    - "tblite@0.5.0"
     - "trexio@2.5.0"
 
   view:

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

@@ -0,0 +1,76 @@
+# Copyright Spack Project Developers. See COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+from spack_repo.builtin.build_systems import cmake, meson
+from spack_repo.builtin.build_systems.cmake import CMakePackage
+from spack_repo.builtin.build_systems.meson import MesonPackage
+
+from spack.package import *
+
+
+class Tblite(CMakePackage, MesonPackage):
+    """Light-weight tight-binding framework"""
+
+    homepage = "https://tblite.readthedocs.io"
+    url = "https://github.com/tblite/tblite/releases/download/v0.3.0/tblite-0.3.0.tar.xz"
+    git = "https://github.com/tblite/tblite.git"
+
+    maintainers("awvwgk")
+
+    license("LGPL-3.0-or-later")
+
+    version("0.5.0", sha256="e8a70b72ed0a0db0621c7958c63667a9cd008c97c868a4a417ff1bc262052ea8")
+    version("0.4.0", sha256="5c2249b568bfd3b987d3b28f2cbfddd5c37f675b646e17c1e750428380af464b")
+    version("0.3.0", sha256="46d77c120501ac55ed6a64dea8778d6593b26fb0653c591f8e8c985e35884f0a")
+
+    build_system("cmake", "meson", default="meson")
+
+    variant("openmp", default=True, description="Use OpenMP parallelisation")
+    variant("python", default=False, description="Build Python extension module")
+
+    depends_on("c", type="build")  # generated
+    depends_on("fortran", type="build")  # generated
+
+    depends_on("blas")
+    depends_on("lapack")
+
+#    for build_system in ["cmake", "meson"]:
+#        depends_on(
+#                f"mctc-lib@0.5: build_system={build_system}", when=f"build_system={build_system}"
+#                )
+#        depends_on(
+#                f"simple-dftd3@1.2: build_system={build_system}", when=f"build_system={build_system}"
+#                )
+#        depends_on(f"dftd4@3: build_system={build_system}", when=f"build_system={build_system}")
+#        depends_on(f"toml-f build_system={build_system}", when=f"build_system={build_system}")
+
+    depends_on("meson@0.57.2:", type="build")  # mesonbuild/meson#8377
+    depends_on("pkgconfig", type="build")
+    depends_on("py-cffi", when="+python")
+    depends_on("py-numpy", when="+python")
+    depends_on("python@3.6:", when="+python")
+
+    extends("python", when="+python")
+
+
+class MesonBuilder(meson.MesonBuilder):
+    def meson_args(self):
+        lapack = self.spec["lapack"].libs.names[0]
+        if lapack == "lapack":
+            lapack = "netlib"
+        elif lapack.startswith("mkl"):
+            lapack = "mkl"
+        elif lapack != "openblas":
+            lapack = "auto"
+
+        return [
+            "-Dlapack={0}".format(lapack),
+            "-Dopenmp={0}".format(str("+openmp" in self.spec).lower()),
+            "-Dpython={0}".format(str("+python" in self.spec).lower()),
+        ]
+
+
+class CMakeBuilder(cmake.CMakeBuilder):
+    def cmake_args(self):
+        return [self.define_from_variant("WITH_OpenMP", "openmp")]