diff --git a/tools/spack/cp2k_deps_p.yaml b/tools/spack/cp2k_deps_p.yaml index cb84de3e3d..23d41812eb 100644 --- a/tools/spack/cp2k_deps_p.yaml +++ b/tools/spack/cp2k_deps_p.yaml @@ -204,7 +204,7 @@ spack: - "netlib-scalapack@2.2.3" - "openblas@0.3.33" - "openpmd-api@0.17.0" - - "pace@2025.12.4" + - "pace@2025.12.4.1" - "pexsi@2.0.0" - "plumed@2.10.0" - "py-torch@2.12.0" diff --git a/tools/spack/cp2k_deps_s-static.yaml b/tools/spack/cp2k_deps_s-static.yaml index 879f6120d4..7828712b50 100644 --- a/tools/spack/cp2k_deps_s-static.yaml +++ b/tools/spack/cp2k_deps_s-static.yaml @@ -107,7 +107,7 @@ spack: - "libxc@7.0.0" - "libxsmm@1.17-cp2k" - "openblas@0.3.33" - - "pace@2025.12.4" + - "pace@2025.12.4.1" - "spglib@2.7.0" - "tblite@0.6.0" diff --git a/tools/spack/cp2k_deps_s.yaml b/tools/spack/cp2k_deps_s.yaml index 247b496c8a..6030cbf16a 100644 --- a/tools/spack/cp2k_deps_s.yaml +++ b/tools/spack/cp2k_deps_s.yaml @@ -123,7 +123,7 @@ spack: - "libxc@7.0.0" - "libxsmm@1.17-cp2k" - "openblas@0.3.33" - - "pace@2025.12.4" + - "pace@2025.12.4.1" - "py-torch@2.12.0" - "spglib@2.7.0" - "tblite@0.6.0" diff --git a/tools/spack/spack_repo/cp2k_dev/packages/pace/package.py b/tools/spack/spack_repo/cp2k_dev/packages/pace/package.py index 0f082f3e44..f025f3c036 100644 --- a/tools/spack/spack_repo/cp2k_dev/packages/pace/package.py +++ b/tools/spack/spack_repo/cp2k_dev/packages/pace/package.py @@ -29,34 +29,24 @@ class Pace(CMakePackage): license("GPL-2.0-or-later", checked_by="hjjvandam") version("main", branch="main") + version("2025.12.4.1", tag="v.2025.12.4.p1", commit="5844770144643f872db8aa06df02d64192a8160f") version("2025.12.4", tag="v.2025.12.4", commit="8d0483447e94d17e01cbc1826a88cae1d8c3aab6") version( "2023.11.25.2", tag="v.2023.11.25.fix2", commit="e60e850359b918ca93a5e9329548a58d31f4b12b" ) variant("pic", default=True, description="Build position independent code") - variant("shared", default=False, description="Build shared libraries (otherwise static)") depends_on("cmake@3.10:", type="build") depends_on("cxx", type="build") # Build always with the yaml-cpp and cnpy version included in pace - depends_on("yaml-cpp") - depends_on("cnpy") + # depends_on("yaml-cpp") + # depends_on("cnpy") def cmake_args(self): - args = [ - self.define_from_variant("BUILD_SHARED_LIBS", "shared"), + return [ self.define_from_variant("CMAKE_POSITION_INDEPENDENT_CODE", "pic"), + self.define("CMAKE_DISABLE_FIND_PACKAGE_yaml-cpp", True), + self.define("CMAKE_DISABLE_FIND_PACKAGE_cnpy", True), ] - return args - - def install(self, spec, prefix): - src = self.stage.source_path - install_tree(join_path(src, "ML-PACE/ace"), join_path(prefix.include, "ace")) - install_tree( - join_path(src, "ML-PACE/ace-evaluator"), join_path(prefix.include, "ace-evaluator") - ) - install_tree(join_path(src, "yaml-cpp/include"), prefix.include) - mkdirp(prefix.lib) - install(join_path(self.build_directory, "libpace.a"), prefix.lib)