paien.yaml

axis:
  - architecture
  - compiler
  - mpi
  - lapack
  - python

combinations:

  # Core is the matrix that is used to build software with system compilers
  core:
    architecture:
    - 'x86_E5v2_IntelIB:x86_E5v2_Mellanox_GPU:x86_E5v3_IntelIB:x86_E5v4_Mellanox:x86_S6g1_Mellanox'
    compiler: 'gcc@4.8.5'
    mpi: None
    lapack: None
    python: None

  # GNU is the matrix used to build software that runs on CPUs
  # with a FOSS stack - stable version
  gnu-stable:
    architecture:
      - 'x86_E5v2_IntelIB:x86_E5v3_IntelIB'
      - 'x86_E5v4_Mellanox:x86_S6g1_Mellanox'
    compiler: 'gcc@6.4.0'
    mpi:
      - 'openmpi@3.0.1+pmi fabrics=psm   schedulers=slurm +thread_multiple+sqlite3 ^hwloc+cairo:mvapich2@2.3rc2 fabrics=psm   process_managers=slurm'
      - 'openmpi@3.0.1+pmi fabrics=verbs schedulers=slurm +thread_multiple+sqlite3 ^hwloc+cairo:mvapich2@2.3rc2 fabrics=mrail process_managers=slurm'
    lapack: 'openblas@0.2.20:openblas@0.2.20 threads=openmp'
    python: 'python@3.6.5+optimizations+tk:python@2.7.14+tk'

  # GNU is the matrix used to build software that runs on CPUs
  # with a FOSS stack - bleeding edge version
  gnu-bleeding-edge:
    architecture:
      - 'x86_E5v2_IntelIB:x86_E5v3_IntelIB'
      - 'x86_E5v4_Mellanox:x86_S6g1_Mellanox'
    compiler: 'gcc@7.3.0'
    mpi:
      - 'openmpi@3.0.1+pmi fabrics=psm   schedulers=slurm +thread_multiple+sqlite3 ^hwloc+cairo:mvapich2@2.3rc2 fabrics=psm   process_managers=slurm'
      - 'openmpi@3.0.1+pmi fabrics=verbs schedulers=slurm +thread_multiple+sqlite3 ^hwloc+cairo:mvapich2@2.3rc2 fabrics=mrail process_managers=slurm'
    lapack: 'openblas@0.2.20:openblas@0.2.20 threads=openmp'
    python: 'python@3.6.5+optimizations+tk:python@2.7.14+tk'

  # GNU-GPU is the matrix used to build software that runs on GPUs
  # with a FOSS stack
  gnu-gpu:
    architecture: 'x86_E5v2_Mellanox_GPU'
    compiler: 'gcc@6.4.0'
    mpi:
      - 'openmpi@3.0.1+cuda+pmi fabrics=verbs schedulers=slurm +thread_multiple+sqlite3:mvapich2@2.3rc2+cuda fabrics=mrail process_managers=slurm'
    lapack: 'openblas@0.2.20 threads=openmp'
    python: 'python@3.6.5+optimizations+tk:python@2.7.14+tk'

  # Intel is the stack used to build software that runs on CPUs with
  # a proprietary stack
  intel:
    architecture: 'x86_E5v2_IntelIB:x86_E5v3_IntelIB:x86_E5v4_Mellanox:x86_S6g1_Mellanox'
    compiler: 'intel@18.0.2'
    mpi: 'intel-mpi@2018.2.199'
    lapack: 'intel-mkl@2018.2.199'
    python: 'python@3.6.5+optimizations+tk:python@2.7.14+tk'


packages:

  # List of packages that are built with core compilers
  # and are maintained upstream
  core:
    target_matrix:
      - core
    requires:
      - architecture
      - compiler
    specs:
      - autoconf@2.69
      - automake@1.16.1
      - cmake@3.11.1
      - curl@7.59.0
      - fastqc@0.11.8
      - fio@2.19
      - git@2.17.0
      - git-lfs@2.3.0^git@2.17.0
      # - gnuplot@5.2.2 +X+pbm+wx ^pango+X
      - i7z@epfl-scitas
      - libtool@2.4.6
      - lmod@7.7.29
      - m4@1.4.18
      - mercurial@4.4.1
      - molden+gmolden+ambfor+surf
      - parallel@20190222
      - picard@2.18.14
      - sbt@1.1.4
      - scala@2.11.11
      - spark@2.3.0+hadoop
      - sra-toolkit@2.9.2
      - tar@1.30
      - tmux@2.7
      - trimmomatic@0.38

  # List of third-party tools or of packages that are maintained
  # in our own repository
  externals:
      target_matrix:
        - core
      requires:
        - architecture
        - compiler
      specs:
        - adf@2017.111
        - likwid@4.3.0
        - maple@2017
        - matlab@R2018a
        - mathematica@11.1.1
        - ansys@17.1
        - totalview@2017.2.11
        - comsol@5.3
        - comsol@5.4
        - gaussian@g16-A.03
        - smr@2017.06
        - cfdplusplus@16.1
        - fdtd@8.20.1703
  # TODO: check where to put these applications
  #       - beast@2.4.8
  #       - molden

  # List of python packages that do not require
  # BLAS / LAPACK
  serial_python:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
      - gnu-gpu
      - intel
    requires:
      - architecture
      - compiler
      - python
    specs:
      - py-cython
      - py-pip
      - py-sympy
      - py-ply
      - py-virtualenv

  # Python packages that requires LAPACK
  python_lapack_openmp:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
      - intel
    target_filter:
      lapack: ['openblas@0.2.20 threads=openmp', 'intel-mkl@2018.2.199']
    requires:
      - architecture
      - compiler
      - python
      - lapack
    specs:
      - py-numpy+blas+lapack@1.14.3
      - py-scipy@1.1.0 ^py-numpy+blas+lapack@1.14.3
      - py-matplotlib@2.0.0 ^py-numpy+blas+lapack@1.14.3
      # FIXME: These are missing in develop. Check if they are still needed.
      # - py-qutip+f90mc@3.1.0^py-scipy@0.17.0^py-numpy+blas+lapack@1.11.0^py-cython@0.23.5
      # - py-ase+matplotlib+scipy@3.11.0^py-matplotlib@1.4.3^py-numpy+blas+lapack@1.11.0
      - py-scikit-learn@0.19.1 ^py-scipy@1.1.0 ^py-numpy+blas+lapack@1.14.3
      - py-theano@1.0.2~gpu ^py-scipy@1.1.0 ^py-numpy+blas+lapack@1.14.3
      - py-pandas@0.23.4 ^py-numpy+blas+lapack@1.14.3
      - py-xarray@0.9.1 ^py-pandas@0.23.4 ^py-numpy+blas+lapack@1.14.3
      - py-deeptools@3.1.3 ^py-matplotlib@2.0.0 ^py-scipy@1.1.0 ^py-numpy+blas+lapack@1.14.3

  gnu-python_lapack_openmp:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
    target_filter:
      lapack: ['openblas@0.2.20 threads=openmp']
    requires:
      - architecture
      - compiler
      - python
      - lapack
    specs:
      - py-pytorch@0.3.1~cuda ^py-numpy+blas+lapack@1.14.3
      - py-htseq@0.10.0 ^py-matplotlib@2.0.0 ^py-numpy+blas+lapack@1.14.3

  gnu_python_2_only_lapack_openmp:
    target_matrix:
      - gnu-stable
    target_filter:
      python: ['python@2.7.14+tk']
      lapack: ['openblas@0.2.20 threads=openmp']
    requires:
      - architecture
      - compiler
      - python
      - lapack
    specs:
      - gdl~wx~x11~hdf4+hdf5+embed-python+python+proj+graphicsmagick+openmp
        ^eigen@3.3.4~fftw~suitesparse~metis~scotch~mpfr
        ^fftw@3.3.7~mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^netcdf@4.6.1~mpi
        ^hdf5@1.10.1+szip~mpi+hl+fortran+cxx
        ^py-numpy+blas+lapack@1.14.3

  # Python 2 only packages
  python_2_only:
    target_matrix:
      - gnu-stable
      - intel
    target_filter:
      python: ['python@2.7.14+tk']
    requires:
      - architecture
      - compiler
      - python
    specs:
      - py-macs@1.4.2-1
      - jellyfish@2.2.10 

  # Python 2 only packages that require LAPACK
  python_2_lapack:
    target_matrix:
      - gnu-stable
      - intel
    target_filter:
      lapack: ['openblas@0.2.20 threads=openmp', 'intel-mkl@2018.2.199']
      python: ['python@2.7.14+tk']
    requires:
      - architecture
      - compiler
      - python
      - lapack
    specs:
      - py-macs2@2.1.1.20160309 ^py-numpy +blas +lapack@1.14.3
      - py-bioepic@0.2.12 ^jellyfish@2.2.10 ^py-scipy@1.1.0 ^py-numpy+blas+lapack@1.14.3
      - sicer@1.1 ^py-numpy+blas+lapack@1.14.3 

  # Code compiled with all the stacks that does not require
  # MPI or LAPACK
  serial:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
      - intel
    requires:
      - architecture
      - compiler
    specs:
      - valgrind@3.13.0~boost~mpi
      - gdb@8.1~python
      - 'fftw@3.3.7~mpi~openmp+fma simd=sse2,avx,avx2,avx512'
      - 'fftw@3.3.7~mpi+openmp+fma simd=sse2,avx,avx2,avx512'
      - nfft@3.4.1 ^fftw@3.3.7~mpi~openmp+fma simd=sse2,avx,avx2,avx512
      # FIXME: intel gives an internal compiler error - glpk@4.65+gmp
      - gsl@2.4
      - hdf5@1.10.1+szip~mpi+hl+fortran+cxx
      - metis@5.1.0+real64
      - scotch@6.0.4+esmumps~metis~mpi
      - netcdf@4.6.1~mpi ^hdf5@1.10.1+szip~mpi+hl+fortran+cxx
      - netcdf-fortran@4.4.4 ^netcdf@4.6.1~mpi ^hdf5@1.10.1+szip~mpi+hl+fortran+cxx
      - voropp@0.4.6
      - tcl@8.6.8
      - tk@8.6.8 ^tcl@8.6.8
      - bedtools2@2.27.1
      - intel-tbb@2018.2
      - eigen@3.3.4~fftw~suitesparse~metis~scotch~mpfr
      - qt@5.10.0 +opengl+webkit ^python@3.6.5+optimizations+tk
      - star@2.6.1c
      # FIXME: gdl (intel internal compiler error on plplot) SL-577, see gnu-serial

  # Serial code that uses LAPACK
  lapack:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
      - intel
    requires:
      - architecture
      - compiler
      - lapack
    specs:
      - arpack-ng@3.5.0~mpi
      - suite-sparse@5.2.0 ^metis@5.1.0+real64

  # MPI code that doesn't use LAPACK
  mpi:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
      - intel
    requires:
      - architecture
      - compiler
      - mpi
    specs:
      - osu-micro-benchmarks@5.4~cuda
      - boost@1.67.0+icu+mpi+python ^python@2.7.14+tk
      - fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - fftw@3.3.7+mpi+openmp+fma simd=sse2,avx,avx2,avx512
      - hdf5@1.10.1+szip+mpi+hl+fortran+cxx
      - scotch@6.0.4+esmumps+mpi~metis
      - scorep@4.1~shmem~pdt ^cube@4.3.5+gui
      - parmetis@4.0.3 ^metis@5.1.0+real64
      - netcdf@4.6.1+mpi ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
      - netcdf-fortran@4.4.4 ^netcdf@4.6.1+mpi ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
# TODO: update CGAL as described in issue SL-555
#       - cgal@4.12 ^boost@1.67.0+icu+mpi+python ^python@2.7.14+tk
# TODO: this package needs to be ported to the list of external repositories
#       - gerris@snapshot ^gsl@2.3 ^gts@121130

  # Libraries that needs both MPI and LAPACK
  mpi-lapack-libraries:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
      - intel
    requires:
      - architecture
      - compiler
      - mpi
      - lapack
    specs:
      - arpack-ng@3.5.0+mpi

  # Libraries that needs both MPI and LAPACK - GNU specific
  mpi-lapack-libraries-gnu:
    target_matrix:
      - gnu-stable
      - gnu-bleeding-edge
    requires:
      - architecture
      - compiler
      - mpi
      - lapack
    specs:
      - hpl@2.2~openmp
      - netlib-scalapack@2.0.2
      - elpa@2016.05.004 ^netlib-scalapack@2.0.2
      - elpa@2017.11.001 ^netlib-scalapack@2.0.2
      - mumps@5.1.1+mpi+parmetis+metis+scotch+ptscotch ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis ^netlib-scalapack@2.0.2


  mpi-lapack-libraries-intel:
    target_matrix:
      - intel
    requires:
      - architecture
      - compiler
      - mpi
      - lapack
    specs:
      - hpl@2.2~openmp
      - elpa@2016.05.004
# FIXME: there are issues to build this version of elpa (SL-556)
#       - elpa@2017.11.001
      - mumps@5.1.1+mpi+parmetis+metis+scotch+ptscotch ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis

  ##########
  # Applications / Frameworks
  ##########

  # Serial applications built with the Intel stack
  intel-serial-applications:
    target_matrix:
      - intel
    requires:
      - architecture
      - compiler
    specs:
      # FIXME: Qt doesn't install with Intel
      # - qt@4.8.6 +gtk+opengl+webkit ^mesa
      # FIXME: Concretization errors on gl vdep
      # - opencv@3.4.1 +qt+zlib+tiff+vtk+png+jpeg+imgproc+highgui build_type=Release ^qt@4.8.6 +gtk+opengl+webkit ^mesa
      - chip-seq@1.5.5
      - hisat2@2.1.0
      - samtools@1.8
      - subread@1.6.2
      # FIXME: install abaqus
      # - abaqus

  # MPI applications built with the Intel stack
  intel-mpi-applications:
    target_matrix:
      - intel
    requires:
      - architecture
      - compiler
      - mpi
    specs:
      - gromacs@2018.1+mpi ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - foam-extend+metis+scotch+parmetis+ptscotch~paraview ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis ^python@2.7.14+tk
      - openfoam-com~paraview~int64+metis+scotch+source ^scotch@6.0.4+esmumps+mpi~metis ^cgal@4.12 ^boost@1.67.0+icu+mpi+python ^fftw@3.3.7~mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^python@2.7.14+tk
      - neuron@7.5+mpi+python+shared ^python@2.7.14+tk

  # MPI applications built with the Intel stack that use LAPACK
  intel-mpi-lapack-applications:
    target_matrix:
      - intel
    requires:
      - architecture
      - compiler
      - mpi
      - lapack
    specs:
      - plumed@2.4.1+mpi+gsl ^gsl@2.4
      - gromacs@2016.4+mpi+plumed
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^plumed@2.4.1+mpi+gsl ^gsl@2.4
      - cp2k@5.1+mpi~plumed smm=none ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^parmetis@4.0.3 ^metis@5.1.0+real64 ^libxc@3.0.0
      - cp2k@5.1+mpi+plumed smm=none ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^parmetis@4.0.3 ^metis@5.1.0+real64 ^plumed@2.4.1+mpi+gsl ^gsl@2.4 ^libxc@3.0.0
      - quantum-espresso@6.2.0+mpi+scalapack+hdf5
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
      - quantum-espresso@6.2.0+mpi+scalapack
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
#       - namd fftw=mkl interface=python @2.12 ^charm backend=mpi ^python@2.7.14+tk
#       - amber@16+mpi ^netcdf-fortran@4.4.4 ^netcdf@4.4.1.1+mpi ^hdf5@1.10.1+szip+mpi~cxx ^py-scipy@0.19.0 ^py-matplotlib@2.0.0 ^py-numpy+blas+lapack@1.12.1 ^python@2.7.13
      - yambo@4.2.1+mpi io=iotk,etsf-io
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^netcdf-fortran@4.4.4 ^netcdf@4.6.1+mpi ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
      - cpmd@v4.1~openmp ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - petsc@3.9.2~int64+boost+double+hdf5+metis+mpi+mumps+superlu-dist+hypre+suite-sparse
        ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
        ^mumps@5.1.1+mpi+parmetis+metis+scotch+ptscotch ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis
        ^boost@1.67.0+icu+mpi+python ^python@2.7.14+tk
#       - nwchem@6.8 ^netlib-scalapack@2.0.2 ^python@2.7.14+tk
#       # TODO: - caffe@1.0+python+opencv  ^hdf5@1.10.1+szip+mpi~cxx ^opencv@3.2.0+qt~vtk~eigen ^qt@4.8.6 ^py-numpy+blas+lapack@1.12.1 ^boost@1.63.0+icu+mpi+python ^python@2.7.13
#       # TODO: - gmsh@3.0.1+mpi+hdf5+fltk+compression ^hdf5@1.10.1+szip+mpi~cxx
#       - fenics@2017.1.0+petsc+hdf5~trilinos+suite-sparse+mpi ^petsc@3.7.6+boost+double+hdf5+metis+mpi+mumps~superlu-dist~hypre ^hdf5@1.10.1+szip+mpi~cxx  ^mumps@5.1.1+mpi+parmetis+metis+scotch+ptscotch ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis ^boost@1.61.0+icu_support+mpi+python ^python@2.7.13 ^eigen@3.3.1~debug+fftw+metis+mpfr+scotch+suitesparse ^fftw@3.3.6-pl2+mpi~openmp
#       # FIXME: - simpson@master ^gsl@2.1 ^nfft@3.3.2 ^fftw@3.3.4 ^tk@8.6.3 ^tcl@8.6.5
      - lammps@20180316 build_type=Release
        +asphere +body +class2 +colloid +compress +coreshell
        +dipole +granular +kspace +latte +lib +manybody +mc
        +meam +misc +molecule +mpi +mpiio +peri ~poems +python
        +qeq +reax +replica +rigid +shock +snap +srd +user-atc
        +user-h5md +user-lb +user-misc +user-netcdf ~voronoi
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^netcdf@4.6.1+mpi ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx

  # Serial applications built with the Intel stack that use LAPACK
  intel-lapack-applications:
    target_matrix:
      - intel
    requires:
      - architecture
      - compiler
      - lapack
    specs:
      - r@3.5.0+external-lapack

  # Serial applications built with the GNU stable stack
  gnu-serial-applications:
    target_matrix:
      - gnu-stable
    requires:
      - architecture
      - compiler
    specs:
      - chip-seq@1.5.5
      # FIXME: Needs either OpenGL or Mesa
      # - qt@5.10.0 +gtk+opengl+webkit ^mesa
      - qt@4.8.6 +gtk+opengl+webkit ^mesa
      # FIXME: Concretization errors on gl vdep
      # - opencv@3.4.1 +qt+zlib+tiff+vtk+png+jpeg+imgproc+highgui build_type=Release ^qt@4.8.6 +gtk+opengl+webkit ^mesa
      - hisat2@2.1.0
      - samtools@1.8
      - subread@1.6.2
      - bowtie@1.2+tbb ^intel-tbb@2018.2
      - bowtie2@2.3.4.1 ^intel-tbb@2018.2
      - bcl2fastq2@2.20.0.422 ^boost+icu+python ^python@2.7.14+tk
      - ncview ^netcdf@4.6.1~mpi ^hdf5@1.10.1+szip~mpi+hl+fortran+cxx
      # FIXME: see https://github.com/spack/spack/issues/8025
      # - tophat@2.1.1 ^bowtie2@2.3.4.1 ^intel-tbb@2018.2

  # Serial applications built with the GNU stable stack and LAPACK
  gnu-lapack-applications:
    target_matrix:
      - gnu-stable
    target_filter:
      lapack: ['openblas@0.2.20 threads=openmp']
    requires:
      - architecture
      - compiler
      - lapack
    specs:
      - r@3.5.0+external-lapack

  # MPI applications built with the GNU stable stack
  gnu-mpi-applications:
    target_matrix:
      - gnu-stable
    target_filter:
      mpi:
        - 'mvapich2@2.3rc2 fabrics=psm   process_managers=slurm'
        - 'mvapich2@2.3rc2 fabrics=mrail process_managers=slurm'
    requires:
      - architecture
      - compiler
      - mpi
    specs:
      - gromacs@2018.1+mpi ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - namd fftw=3 interface=python @2.12 ^charm backend=mpi ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^python@2.7.14+tk
      - foam-extend+metis+scotch+parmetis+ptscotch~paraview ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis ^python@2.7.14+tk
      - openfoam-com~paraview~int64+metis+scotch+source ^scotch@6.0.4+esmumps+mpi~metis ^cgal@4.12 ^boost@1.67.0+icu+mpi+python ^fftw@3.3.7~mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^python@2.7.14+tk
      - neuron@7.5+mpi+python+shared ^python@2.7.14+tk

  # MPI applications built with the GNU stable stack that use LAPACK
  gnu-mpi-lapack-applications:
    target_matrix:
      - gnu-stable
    target_filter:
      lapack:
        - 'openblas@0.2.20'
      mpi:
        - 'mvapich2@2.3rc2 fabrics=psm   process_managers=slurm'
        - 'mvapich2@2.3rc2 fabrics=mrail process_managers=slurm'
    requires:
      - architecture
      - compiler
      - mpi
      - lapack
    specs:
      - plumed@2.4.1+mpi+gsl ^gsl@2.4
      - gromacs@2016.4+mpi+plumed
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^plumed@2.4.1+mpi+gsl ^gsl@2.4
      - cp2k@5.1+mpi~plumed smm=none ^netlib-scalapack@2.0.2 ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^parmetis@4.0.3 ^metis@5.1.0+real64 ^libxc@3.0.0
      - cp2k@5.1+mpi+plumed smm=none ^netlib-scalapack@2.0.2 ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^parmetis@4.0.3 ^metis@5.1.0+real64 ^plumed@2.4.1+mpi+gsl ^gsl@2.4 ^libxc@3.0.0
      - nwchem@6.8 ^netlib-scalapack@2.0.2 ^python@2.7.14+tk
      - abinit@8.8.2~hdf5~openmp+mpi+scalapack ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512 ^netlib-scalapack@2.0.2
      - quantum-espresso@6.2.0+mpi+scalapack
        ^netlib-scalapack@2.0.2
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - quantum-espresso@6.2.0+mpi+scalapack+hdf5
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^netlib-scalapack@2.0.2
        ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
      - cpmd@v4.1~openmp ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - petsc@3.9.2~int64+boost+double+hdf5+metis+mpi+mumps+superlu-dist+hypre+suite-sparse
        ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
        ^mumps@5.1.1+mpi+parmetis+metis+scotch+ptscotch ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis ^netlib-scalapack@2.0.2
        ^boost@1.67.0+icu+mpi+python ^python@2.7.14+tk
#       # TODO: - caffe@1.0+python+opencv  ^hdf5@1.10.1+szip+mpi~cxx ^opencv@3.2.0+qt~vtk~eigen ^qt@4.8.6 ^py-numpy+blas+lapack@1.12.1 ^boost@1.63.0+icu+mpi+python ^python@2.7.13
# TODO: port amber from cornalin
#       - amber@16+mpi ^netcdf-fortran@4.4.4 ^netcdf@4.4.1.1+mpi ^hdf5@1.10.1+szip+mpi~cxx ^py-scipy@0.19.0 ^py-matplotlib@2.0.0 ^py-numpy+blas+lapack@1.12.1 ^python@2.7.13
      - yambo@4.2.1+mpi io=iotk,etsf-io
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^netcdf-fortran@4.4.4 ^netcdf@4.6.1+mpi ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
#       # TODO: - gmsh@3.0.1+mpi+hdf5+fltk+compression ^hdf5@1.10.1+szip+mpi~cxx
      - paraview@5.5.2+mpi+osmesa~qt+python+hdf5 ^py-matplotlib@2.0.0 ^py-numpy+blas+lapack@1.14.3 ^python@3.6.5+optimizations+tk ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx
#       # TODO: - fenics@2017.1.0+petsc+hdf5~trilinos+suite-sparse+mpi ^petsc@3.7.6+boost+double+hdf5+metis+mpi+mumps~superlu-dist~hypre ^hdf5@1.10.1+szip+mpi~cxx  ^mumps@5.1.1+mpi+parmetis+metis+scotch+ptscotch ^parmetis@4.0.3 ^metis@5.1.0+real64 ^scotch@6.0.4+esmumps+mpi~metis ^netlib-scalapack@2.0.2 ^boost@1.61.0+icu_support+mpi+python ^python@2.7.13 ^eigen@3.3.1~debug+fftw+metis+mpfr+scotch+suitesparse ^fftw@3.3.6-pl2+mpi~openmp
#       # FIXME: - simpson@master ^gsl@2.1 ^nfft@3.3.2 ^fftw@3.3.4 ^tk@8.6.3 ^tcl@8.6.5
      - lammps@20180316 build_type=Release
        +asphere +body +class2 +colloid +compress +coreshell
        +dipole +granular +kspace +latte +lib +manybody +mc
        +meam +misc +molecule +mpi +mpiio +peri ~poems +python
        +qeq +reax +replica +rigid +shock +snap +srd +user-atc
        +user-h5md +user-lb +user-misc +user-netcdf ~voronoi
        ^fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
        ^netcdf@4.6.1+mpi ^hdf5@1.10.1+szip+mpi+hl+fortran+cxx

  ##########
  # GPU Nodes
  ##########

  gnu-gpu-serial:
    target_matrix:
      - gnu-gpu
    requires:
      - architecture
      - compiler
    specs:
      - fftw@3.3.7+mpi~openmp+fma simd=sse2,avx,avx2,avx512
      - fftw@3.3.7+mpi+openmp+fma simd=sse2,avx,avx2,avx512
      - cuda@9.1.85
      - cudnn@6.0 ^cuda@9.1.85
      # FIXME: tensorflow+cuda is missing

#   gnu-gpu-python-lapack:
#     target_matrix:
#       - gnu-gpu
#     requires:
#       - architecture
#       - compiler
#       - python
#       - lapack
#     specs:
#       - py-theano@0.8.2+gpu ^py-scipy@0.19.0 ^py-numpy+blas+lapack@1.12.1 ^cuda@8.0.61
#
  gnu-gpu-mpi-libraries:
    target_matrix:
      - gnu-gpu
    requires:
      - architecture
      - compiler
      - mpi
    specs:
      - osu-micro-benchmarks@5.4+cuda
      - boost@1.67.0+icu+mpi+python ^python@2.7.14+tk

  gnu-gpu-lapack-libraries:
    target_matrix:
      - gnu-gpu
    requires:
      - architecture
      - compiler
      - lapack
    specs:
      - magma@2.3.0+fortran+shared ^cuda@9.1.85
      - py-pytorch@0.3.1+cuda+cudnn~nccl+magma
        ^py-numpy+blas+lapack@1.14.3
        ^magma@2.3.0+fortran+shared
        ^cuda@9.1.85
        ^python@2.7.14+tk

  gnu-gpu-lapack-python-libraries:
    target_matrix:
      - gnu-gpu
    requires:
      - architecture
      - compiler
      - python
      - lapack
    specs:
      - py-numpy+blas+lapack@1.14.3

#   gnu-gpu-mpi-applications:
#     target_matrix:
#       - gnu-gpu
#     requires:
#       - architecture
#       - compiler
#       - mpi
#     specs:
#       - relion@2.0.3+cuda+double+double-gpu+gui ^fftw@3.3.6-pl2+mpi~openmp ^cuda@8.0.61
#
#   gnu-gpu-mpi-lapack-applications:
#     target_matrix:
#       - gnu-gpu
#     requires:
#       - architecture
#       - compiler
#       - lapack
#       - mpi
#     specs:
#       - amber@16+mpi+cuda ^py-scipy@0.19.0 ^py-matplotlib@2.0.0 ^py-numpy+blas+lapack@1.12.1 ^python@2.7.13 ^cuda@8.0.61
#       # TODO: - caffe@1.0+python+opencv+cuda  ^hdf5@1.10.1+szip+mpi~cxx ^opencv@3.2.0+qt~vtk~eigen ^qt@4.8.6 ^py-numpy+blas+lapack@1.12.1 ^boost@1.63.0+icu+mpi+python ^python@2.7.13 ^cuda@8.0.61