diff --git a/stacks/pinot-noir/definitions_helvetios.yaml b/stacks/pinot-noir/definitions_helvetios.yaml new file mode 100644 index 0000000000000000000000000000000000000000..ca4ba7fe51ad3279cebc61ff97ee72782db03b81 --- /dev/null +++ b/stacks/pinot-noir/definitions_helvetios.yaml @@ -0,0 +1 @@ +definitions: [] diff --git a/stacks/pinot-noir/packages_jed.yaml b/stacks/pinot-noir/packages_jed.yaml index d70bcd7a111637e7abc13d33a741aea1e07db750..9426e2163e5fa7591e8dedfd627cecdd65015161 100644 --- a/stacks/pinot-noir/packages_jed.yaml +++ b/stacks/pinot-noir/packages_jed.yaml @@ -4,7 +4,7 @@ packages: require: - "~rocm" - - spec: cuda_arch=90 target=icelake + - spec: cuda_arch=89,90 target=icelake when: '+cuda' - spec: '~cuda' @@ -16,21 +16,21 @@ packages: # --------------------------------------------------------------------------- hypre: require: - - spec: '+cuda cuda_arch=90' + - spec: '+cuda cuda_arch=89,90' when: '%gcc' openmpi: require: - - spec: 'fabrics=hcoll +cuda cuda_arch=90 target=icelake' + - spec: 'fabrics=hcoll +cuda cuda_arch=89,90 target=icelake' petsc: require: - - spec: '+cuda cuda_arch=90' + - spec: '+cuda cuda_arch=89,90' when: '%gcc' -# py-torch: -# require: -# - spec: '+cuda cuda_arch=90 +nccl' + py-torch: + require: + - spec: '+cuda cuda_arch=89,90 +nccl +cudnn' quantum-espresso: require: @@ -38,7 +38,7 @@ packages: ucx: require: - - spec: '+xpmem +cma +rdmacm +rc +ud +dc +verbs +ib_hw_tm +vfs +gdrcopy +cuda cuda_arch=90 target=icelake ~rocm' + - spec: '+xpmem +cma +rdmacm +rc +ud +dc +verbs +ib_hw_tm +vfs +gdrcopy +cuda cuda_arch=89,90 target=icelake ~rocm' # --------------------------------------------------------------------------- # Externals diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml index c125cf4fe9b1f78b5f8d29e6d841cb1f2f9dbe4b..759843be5cdf5f3a89c4ef793f2e84cd7f03ae46 100644 --- a/stacks/pinot-noir/packages_stack.yaml +++ b/stacks/pinot-noir/packages_stack.yaml @@ -115,7 +115,7 @@ packages: petsc: require: - - spec: '+hypre +mumps +saws +scalapack +mpi' + - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse' python: require: @@ -123,6 +123,10 @@ packages: - spec: '+optimizations' when: '%gcc' + suite-sparse: + require: + - spec: '@7.3.1' + tk: require: ['+xft', '+xss'] @@ -135,20 +139,26 @@ packages: # ---------------------------------------------------------------------------- # System dependencies # ---------------------------------------------------------------------------- - rdma-core: + egl: buildable: false externals: - - spec: 'rdma-core@47.1' + - spec: 'egl@21.3.4' prefix: /usr - slurm: + pmix: buildable: false externals: - - spec: 'slurm@23-11-7-1' + - spec: 'pmix@5.0.1' prefix: /usr - pmix: + rdma-core: buildable: false externals: - - spec: 'pmix@5.0.1' + - spec: 'rdma-core@47.1' + prefix: /usr + + slurm: + buildable: false + externals: + - spec: 'slurm@23-11-7-1' prefix: /usr diff --git a/stacks/pinot-noir/spack.yaml b/stacks/pinot-noir/spack.yaml index 5341663dd4741fd1f90b58e9b208d31039d454ff..186e795ed03a59e729e58c3a7b38fc2dc77933fa 100644 --- a/stacks/pinot-noir/spack.yaml +++ b/stacks/pinot-noir/spack.yaml @@ -63,6 +63,7 @@ spack: - parallel - picard - rclone + - rust - sbt - sratoolkit - subversion @@ -114,7 +115,6 @@ spack: - intel-oneapi-mkl - libxc - ncview ^hdf5 ~mpi ^netcdf-c ~mpi ~parallel-netcdf - - rust - sox - stacks @@ -272,15 +272,20 @@ spack: - slepc - gcc_mpi_blas_python_codes: - #- eman2 +mpi + # - eman2 +mpi - adios2 - cp2k +mpi +plumed +openmp smm=blas - - fenics +parmetis +hdf5 +scotch +suite-sparse ~vtk ~trilinos + # - fenics +parmetis +hdf5 +scotch +suite-sparse ~vtk ~trilinos + - fenics-dolfinx +slepc - gromacs +mpi +plumed - lammps build_type=Release +asphere +atc +body +class2 +colloid +compress +coreshell +dipole +diffraction +extra-dump +granular +h5md +kspace +latboltz +latte +lib +manybody +mc +misc +molecule +mpi +mpiio +netcdf +peri ~poems +python +qeq +replica +rigid +shock +ml-snap +srd +voronoi +plumed - opencv +vtk +python3 - openfoam +metis - paraview +shared +python +hdf5 ~osmesa +opengl2 +egl + - py-fenics-basix + - py-fenics-dolfinx + - py-fenics-ffcx + - py-fenics-ufl - py-h5py - py-horovod - py-keras @@ -320,7 +325,6 @@ spack: - $mpi_oneapi - $mpi_gcc - specs: - matrix: - [$compilers_specs]