diff --git a/stacks/pinot-noir/packages_jed.yaml b/stacks/pinot-noir/packages_jed.yaml index 9426e2163e5fa7591e8dedfd627cecdd65015161..41957886a7e81a3c7bc803686574fa04ccdb2407 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=89,90 target=icelake + - spec: cuda_arch=90 target=icelake when: '+cuda' - spec: '~cuda' @@ -43,7 +43,6 @@ packages: # --------------------------------------------------------------------------- # Externals # --------------------------------------------------------------------------- - hcoll: buildable: False externals: diff --git a/stacks/pinot-noir/packages_stack.yaml b/stacks/pinot-noir/packages_stack.yaml index 759843be5cdf5f3a89c4ef793f2e84cd7f03ae46..ba300840c2505a8fc5d878f25156dd058a057479 100644 --- a/stacks/pinot-noir/packages_stack.yaml +++ b/stacks/pinot-noir/packages_stack.yaml @@ -44,6 +44,9 @@ packages: # ---------------------------------------------------------------------------- # Requirements # ---------------------------------------------------------------------------- + adios2: + require: ['+kokkos'] + boost: prefer: ['~mpi'] require: ['cxxstd=14', '+icu', '+python', '+numpy', '+atomic', '+chrono', @@ -59,13 +62,16 @@ packages: - spec: '+allow-unsupported-compilers' when: '%oneapi' - gnuplot: - require: - - spec: '@5.4.10' + fenics-dolfinx: + require: ['+slepc'] fftw: prefer: ['+mpi', '+openmp'] + gnuplot: + require: + - spec: '@5.4.10' + hdf5: prefer: - spec: '+mpi' @@ -85,6 +91,14 @@ packages: intel-oneapi-mkl: prefer: ['+cluster'] + lammps: + require: ['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', '+kokkos'] + libfabric: require: - spec: 'fabrics=mlx,mrail,psm3,verbs,udp,tcp,sockets,shm' @@ -107,6 +121,9 @@ packages: openblas: prefer: ['threads=pthreads'] + opencv: + prefer: ['+vtk', '+python3'] + openmpi: require: - spec: '@5.0.3 fabrics=ofi,ucx,verbs schedulers=slurm ~rsh +romio romio-filesystem=gpfs +internal-pmix ~memchecker' @@ -115,7 +132,7 @@ packages: petsc: require: - - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse' + - spec: '+hypre +mumps +saws +scalapack +mpi +suite-sparse +kokkos' python: require: @@ -123,6 +140,12 @@ packages: - spec: '+optimizations' when: '%gcc' + py-tensorflow: + require: ['+mpi'] + + py-torch: + require: ['+mpi', '~magma'] + suite-sparse: require: - spec: '@7.3.1' diff --git a/stacks/pinot-noir/spack.yaml b/stacks/pinot-noir/spack.yaml index 186e795ed03a59e729e58c3a7b38fc2dc77933fa..bb829ba808c827c09b4fd777ebdb1c83cec36978 100644 --- a/stacks/pinot-noir/spack.yaml +++ b/stacks/pinot-noir/spack.yaml @@ -276,10 +276,10 @@ spack: - adios2 - cp2k +mpi +plumed +openmp smm=blas # - fenics +parmetis +hdf5 +scotch +suite-sparse ~vtk ~trilinos - - fenics-dolfinx +slepc + - fenics-dolfinx - 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 + - lammps + - opencv - openfoam +metis - paraview +shared +python +hdf5 ~osmesa +opengl2 +egl - py-fenics-basix @@ -289,8 +289,8 @@ spack: - py-h5py - py-horovod - py-keras - - py-tensorflow +mpi - - py-torch@2.3.0 +mpi ~magma + - py-tensorflow + - py-torch - py-torchvision - relion ~mklfft - topaz