spack:
include:
- compiler_definitions.yaml
- packages_stack.yaml
- packages_env.yaml
- modules_stack.yaml
- definitions_env.yaml
- config_stack.yaml
definitions:
# -------------------------------------------------------------------------
# PE definition
# -------------------------------------------------------------------------
- mpi_gcc:
- openmpi@5.0.3
- mpi_oneapi:
- intel-oneapi-mpi@2021.12.1
- blas_gcc:
- openblas@0.3.26
- blas_oneapi:
- intel-oneapi-mkl@2024.1.0
- python_gcc:
- python@3.11.7
- python_oneapi:
- python@3.11.7
# -------------------------------------------------------------------------
# Core packages
# -------------------------------------------------------------------------
- core_codes:
- bzip2
- cmake
- emacs +tls
- fastqc
- fio
- git
- git-lfs
- gmp
- gnuplot
- gzip
- imagemagick +ghostscript
- intel-oneapi-advisor
- intel-oneapi-inspector
- intel-oneapi-vtune
- libarchive
- libjpeg-turbo
- libpng
- libtiff
- libxml2
- lmod
- mpfr
- neovim
- parallel
- picard
- rclone
- sbt
- sratoolkit
- subversion
- tar
- tcl
- tk
- tmux
- trimmomatic
- valgrind
- xclip
- zlib-ng
# -------------------------------------------------------------------------
# Serial codes
# -------------------------------------------------------------------------
- serial_codes:
- bwa
- boost ~mpi
- fftw +openmp ~mpi
- fftw ~openmp ~mpi
- eigen
- gsl
- hdf5@1.14.1 ~mpi
- hisat2
- htslib
- intel-oneapi-tbb
- jasper
- kallisto ^hdf5 ~mpi
- mafft
- metis
- muscle
- netcdf-c~mpi ^hdf5~mpi
- netcdf-fortran ^netcdf-c ~mpi ^hdf5 ~mpi
- nfft
- python
- scotch
- star
- subread
- superlu
- voropp
- gcc_serial_codes:
- cistem ^fftw~mpi
- ctffind ^fftw ~mpi
- ffmpeg +libx264
- glpk+gmp
- hwloc
- intel-oneapi-mkl
- libxc
- ncview ^hdf5 ~mpi ^netcdf-c ~mpi ~parallel-netcdf
- rust
- sox
- stacks
- unblur ^fftw~mpi
- oneapi_serial_codes:
- abaqus@2023
- intel-oneapi-ipp
# -------------------------------------------------------------------------
# Empty to specialize in environments
# -------------------------------------------------------------------------
- cuda_system_codes: []
- cuda_serial_codes: []
# -------------------------------------------------------------------------
# Blas dependent codes
# -------------------------------------------------------------------------
- blas_codes:
- arpack-ng ~mpi
- superlu
- suite-sparse
- gcc_blas_codes:
- armadillo +hdf5 ^arpack-ng ~mpi ^hdf5 ~mpi
- octave
# -------------------------------------------------------------------------
# Parallel codes
# -------------------------------------------------------------------------
- mpi_codes:
- fftw +mpi +openmp
- hdf5@1.14.3 +mpi
- openfoam-org +metis
- osu-micro-benchmarks +graphing
- parmetis
- phylobayesmpi
- scotch +mpi
- netcdf-c
- netcdf-fortran
- parmetis
- gcc_mpi_codes:
- wrf ~pnetcdf build_type=dm+sm
- blas_mpi_codes:
- arpack-ng +mpi
- hypre@2.31.0
- mumps@5.6.2
- superlu-dist@8.2.1
- quantum-espresso +mpi +scalapack +gipaw
- quantum-espresso +mpi +scalapack +gipaw hdf5=parallel
- py-mpi4py
- gcc_blas_mpi_codes:
- gmsh +mpi +eigen +openmp +hdf5 ~fltk ~opencascade ~med ^mmg ~vtk
- cpmd ~openmp
- elmerfem +mumps +openmp +hypre
- netlib-scalapack
- yambo +mpi io=iotk,etsf-io
- blas_mpi_python_codes:
- boost +mpi
- cgal
- iq-tree@1.6.12+mpi
- neuron +mpi +python
- petsc@3.21.1
- plumed
- py-petsc4py
- slepc
- gcc_blas_mpi_python_codes:
- adios2
- eman2 +mpi
- fenics +parmetis +hdf5 +scotch +suite-sparse ~vtk ~trilinos
- 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
- py-horovod
- py-keras
- py-tensorflow +mpi
- py-topaz
- py-torch +mpi ~magma
- py-torchvision
- relion ~mklfft
- vtk
- paraview +shared +python3 +hdf5 ~osmesa +opengl2
- py-h5py
- cp2k +mpi +plumed +openmp smm=blas
# -------------------------------------------------------------------------
# External packages
# -------------------------------------------------------------------------
- external_packages: []
- when env['environment_type'] != 'cloud':
external_packages:
- ansys
- cfdplusplus
- comsol
- fdtd
- gurobi
- gaussian
- matlab
- maple
- mathematica
- molpro
- smr
- when env['environment_type'] != 'cloud':
blas_mpi_codes:
vasp +hdf5 +scalapack +shmem +wannier90
# -------------------------------------------------------------------------
# Generic definitions
# -------------------------------------------------------------------------
- mpis:
- $mpi_oneapi
- $mpi_gcc
specs:
- matrix:
- [$compilers_specs]
- matrix:
- [$blas_oneapi]
- [$%compiler_oneapi]
- matrix:
- [$blas_gcc]
- [$%compiler_gcc]
- matrix:
- [$mpi_oneapi]
- [$%compiler_oneapi]
- matrix:
- [$mpi_gcc]
- [$%compiler_gcc]
- matrix:
- [$core_codes]
- [$%system_compiler]
- matrix:
- [$cuda_system_codes]
- [$%system_compiler]
- matrix:
- [$serial_codes]
- [$%compilers]
- matrix:
- [$gcc_serial_codes]
- [$%compiler_gcc]
- matrix:
- [$oneapi_serial_codes]
- [$%compiler_oneapi]
- matrix:
- [$cuda_serial_codes]
- [$%compiler_gcc]
- matrix:
- [blas_codes]
- [$^blas_gcc]
- [$%compiler_gcc]
- matrix:
- [blas_codes]
- [$^blas_oneapi]
- [$%compiler_oneapi]
- matrix:
- [gcc_blas_codes]
- [$^blas_gcc]
- [$%compiler_gcc]
- matrix:
- [$mpi_codes]
- [$^mpi_oneapi]
- [$%compiler_oneapi]
- matrix:
- [$mpi_codes]
- [$^mpi_gcc]
- [$%compiler_gcc]
- matrix:
- [$gcc_mpi_codes]
- [$^mpi_gcc]
- [$%compiler_gcc]
- matrix:
- [$blas_mpi_codes]
- [$^blas_oneapi]
- [$^mpi_oneapi]
- [$%compiler_oneapi]
- matrix:
- [$blas_mpi_codes]
- [$^blas_gcc]
- [$^mpi_gcc]
- [$%compiler_gcc]
- matrix:
- [$blas_mpi_python_codes]
- [$^blas_oneapi]
- [$^mpi_oneapi]
- [$^python_oneapi]
- [$%compiler_oneapi]
- matrix:
- [$blas_mpi_python_codes]
- [$^blas_gcc]
- [$^mpi_gcc]
- [$^python_gcc]
- [$%compiler_gcc]
- matrix:
- [$gcc_blas_mpi_python_codes]
- [$^blas_gcc]
- [$^mpi_gcc]
- [$^python_gcc]
- [$%compiler_gcc]
view: false
# default:
# root: /stack/packages/