mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-21 06:25:15 -04:00
243 lines
4 KiB
YAML
243 lines
4 KiB
YAML
# Spack environment file for an MPI parallel CP2K binary with all available dependencies
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# Edit this file with care because it is automatically changed by the make_cp2k.sh script
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spack:
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concretizer:
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unify: true
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config:
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connect_timeout: 30
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install_tree:
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padded_length: 128
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root: /opt/spack
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modules:
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prefix_inspections:
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bin:
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- PATH
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lib:
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- LD_LIBRARY_PATH
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lib64:
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- LD_LIBRARY_PATH
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packages:
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all:
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buildable: true
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prefer:
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- "~cuda"
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- "+fortran"
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- "+mpi"
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- "+mpi_f08"
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- "~opencl"
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- "+openmp"
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- "+pic"
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- "~rocm"
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- "~tests"
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- "build_system=cmake"
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- "build_type=Release"
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cuda:
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buildable: false
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externals:
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- spec: cuda@12.9
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prefix: /usr/local/cuda
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# Build tools
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mpi:
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require:
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- mpich
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mpich:
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require:
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- "~xpmem"
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# - "netmod=ofi"
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xpmem:
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require:
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- "xpmem@master ~kernel-module"
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# ScaLAPACK, LAPACK, BLAS
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blas:
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require:
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- openblas
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lapack:
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require:
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- openblas
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libxs:
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require:
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- "+fortran"
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libxsmm:
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require:
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- "+fortran"
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openblas:
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require:
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- "threads=openmp"
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- "build_system=makefile"
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scalapack:
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require:
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- netlib-scalapack
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# Libraries needed by CP2K
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adios2:
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require:
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- "~bzip2"
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cosma:
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require:
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- "~cuda ~gpu_direct"
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- "+scalapack"
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dbcsr:
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require:
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- "~examples"
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- "+openmp"
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- "smm=libxs"
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deepmdkit:
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require:
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- "+pytorch"
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dla-future:
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require:
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- "+scalapack"
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elpa:
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require:
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- "+openmp"
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fftw:
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require:
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- "+openmp"
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gauxc:
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require:
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- "+c"
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- "~cutlass"
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- "+fortran"
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- "+openmp"
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- "+skala skala_version=1.1"
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hdf5:
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require:
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- "+fortran"
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libfabric:
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require:
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- "~cuda ~gdrcopy"
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# - "fabrics=efa,ucx"
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libint:
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require:
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- "+fortran"
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libxc:
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require:
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- "~cuda"
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- "+kxc"
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mctc-lib:
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require:
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- "~openmp"
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openpmd-api:
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require:
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- "+adios2"
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pexsi:
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require:
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- "+fortran"
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py-torch:
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require:
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- "~distributed"
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- "~fbgemm"
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- "~kineto"
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- "~mkldnn"
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- "~rocm"
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- "~valgrind"
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- "~xnnpack"
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sirius:
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require:
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- "~apps"
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- "+dftd3"
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- "+dlaf"
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- "+elpa"
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- "+fortran"
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- "+pugixml"
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- "+scalapack"
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- "+vdwxc"
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spla:
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require:
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- "+fortran"
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trexio:
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require:
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- "+hdf5"
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repos:
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builtin:
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commit: fc7222b5b8ababa8588be2e23ff39b33ecc9ce12 # 2026-07-09
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specs:
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# Build tools
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- "cmake@3.27:"
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- "gcc@10:"
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- "gmake@4.2:"
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- "mpich@5.0.1"
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- "ninja@1.13"
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# - "openmpi@5.0.10"
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- "python@3.11:"
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# CP2K
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- "adios2@2.12.0"
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- "cosma@2.8.4"
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- "dbcsr@2.10.0"
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- "deepmdkit@3.1.3"
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# - "dftd4@4.0.2"
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- "dla-future@0.10.0"
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- "dla-future-fortran@0.5.0"
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- "elpa@2026.02.002"
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- "fftw@3.3.11"
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- "gauxc@dev20260608"
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- "greenx@2.2"
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- "hdf5@2.1.0"
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- "libfabric@2.5.1"
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- "libfci@0.1.0"
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# - "libgint@release_v1"
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- "libint@2.13.1-cp2k-lmax-5"
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- "libsmeagol@1.2"
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- "libvdwxc@0.5.0"
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- "libvori@220621"
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- "libxc@7.0.0"
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- "libxs@1.0.0"
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- "libxsmm@2.0.0"
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# - "libxstream@1.0.0"
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- "mimic-mcl@3.0.0"
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- "netlib-scalapack@2.2.3"
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- "openblas@0.3.33"
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- "openpmd-api@0.17.0"
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- "pace@2025.12.4.1"
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- "pexsi@2.0.0"
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- "plumed@2.10.1"
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- "py-torch@2.12.1"
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- "sirius@7.11.1"
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- "spfft@1.1.1"
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- "spglib@2.7.0"
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- "spla@1.6.1"
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- "tblite@0.6.0"
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- "trexio@2.5.0"
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view:
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default:
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root: /opt/spack/view
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exclude:
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- curl
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- gcc-runtime
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- readline
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