diff --git a/tools/spack/cp2k_deps_psmp.yaml b/tools/spack/cp2k_deps_psmp.yaml index dd48ce970a..6ec24434ee 100644 --- a/tools/spack/cp2k_deps_psmp.yaml +++ b/tools/spack/cp2k_deps_psmp.yaml @@ -25,12 +25,10 @@ spack: - "+openmp" - "+pic" - "~rocm" + - "build_system=cmake" + - "build_type=Release" # Build tools - cmake: - require: - - "cmake@3.24:" - mpi: require: - mpich @@ -39,10 +37,6 @@ spack: require: - "~xpmem" - ninja: - require: - - "ninja@1.10:" - openmpi: require: - "+internal-hwloc" @@ -91,11 +85,6 @@ spack: deepmdkit: require: - "+pytorch" - - "build_system=cmake" - - dftd4: - require: - - "build_system=cmake" dla-future: require: @@ -121,7 +110,6 @@ spack: libxc: require: - "+kxc" - - "build_system=cmake" openpmd-api: require: @@ -151,50 +139,49 @@ spack: require: - "+fortran" - tblite: - require: - - "build_system=cmake" - trexio: require: - "+hdf5" - - "build_system=cmake" specs: - - adios2@2.10.2 - - cosma@2.7.0 - - dbcsr@2.9.1 - - deepmdkit@3.1.2 - - dftd4@3.7.0 - - dla-future@0.10.0 - - dla-future-fortran@0.5.0 - - elpa@2025.06.001 - - fftw@3.3.10 - - greenx@2.2 - - hdf5@1.14.6 - - lammps-user-pace@2025.12.4 - - libfabric@1.22.0 - - libint@2.11.1 - - libsmeagol@1.2 - - libvdwxc@0.4.0 - - libvori@220621 - - libxc@7.0.0 - - libxsmm@1.17-cp2k - - mimic-mcl@3.0.0 - - mpich@4.3.2 - - netlib-scalapack@2.2.2 - - openblas@0.3.30 -# - openmpi@5.0.8 - - openpmd-api@0.16.1 - - pexsi@2.0.0 - - plumed@2.9.2 - - py-torch@2.9.0 - - sirius@7.9.0 - - 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 - - trexio@2.5.0 + - "adios2@2.10.2" + - "cmake@3.24:" + - "cosma@2.7.0" + - "dbcsr@2.9.1" + - "deepmdkit@3.1.2" + - "dftd4@3.7.0" + - "dla-future@0.10.0" + - "dla-future-fortran@0.5.0" + - "elpa@2025.06.001" + - "fftw@3.3.10" + - "gcc@9:" + - "gmake@4.3:" + - "greenx@2.2" + - "hdf5@1.14.6" + - "libfabric@1.22.0" + - "libint@2.11.1" + - "libsmeagol@1.2" + - "libvdwxc@0.4.0" + - "libvori@220621" + - "libxc@7.0.0" + - "libxsmm@1.17-cp2k" + - "mimic-mcl@3.0.0" + - "mpich@4.3.2" + - "netlib-scalapack@2.2.2" + - "ninja@1.10:" + - "openblas@0.3.30" +# - "openmpi@5.0.8" + - "openpmd-api@0.16.1" + - "pace@2025.12.4" + - "pexsi@2.0.0" + - "plumed@2.9.2" + - "py-torch@2.9.0" + - "sirius@7.9.0" + - "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" + - "trexio@2.5.0" view: default: diff --git a/tools/spack/cp2k_deps_ssmp.yaml b/tools/spack/cp2k_deps_ssmp.yaml index a768123a63..ea303b821f 100644 --- a/tools/spack/cp2k_deps_ssmp.yaml +++ b/tools/spack/cp2k_deps_ssmp.yaml @@ -25,15 +25,8 @@ spack: - "+openmp" - "+pic" - "~rocm" - - # Build tools - cmake: - require: - - "cmake@3.24:" - - ninja: - require: - - "ninja@1.10:" + - "build_system=cmake" + - "build_type=Release" # ScaLAPACK, LAPACK, BLAS blas: @@ -63,11 +56,7 @@ spack: deepmdkit: require: - "+pytorch" - - "build_system=cmake" - dftd4: - require: - - "build_system=cmake" fftw: require: - "+openmp" @@ -84,7 +73,6 @@ spack: libxc: require: - "+kxc" - - "build_system=cmake" py-torch: require: @@ -95,32 +83,31 @@ spack: - "~rocm" - "~valgrind" - tblite: - require: - - "build_system=cmake" - trexio: require: - "+hdf5" - - "build_system=cmake" specs: - - dbcsr@2.9.1 - - deepmdkit@3.1.2 - - dftd4@3.7.0 - - fftw@3.3.10 - - greenx@2.2 - - hdf5@1.14.6 - - lammps-user-pace@2025.12.4 - - libint@2.11.1 - - libvori@220621 - - libxc@7.0.0 - - libxsmm@1.17-cp2k - - openblas@0.3.30 - - 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 - - trexio@2.5.0 + - "cmake@3.24:" + - "dbcsr@2.9.1" + - "deepmdkit@3.1.2" + - "dftd4@3.7.0" + - "fftw@3.3.10" + - "gcc@9:" + - "gmake@4.3:" + - "greenx@2.2" + - "hdf5@1.14.6" + - "libint@2.11.1" + - "libvori@220621" + - "libxc@7.0.0" + - "libxsmm@1.17-cp2k" + - "ninja@1.10:" + - "openblas@0.3.30" + - "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 + - "trexio@2.5.0" view: default: