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paien.yaml
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paien.yaml
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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