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simonpintarelli/packages.yaml

Created March 17, 2021 11:26
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packages.yaml
# This file is not complete
# It still requires a lot of prunning
packages:
all:
# default compilers defined by the system
# these reflect the current installed PE
compiler: [gcc@8.3.0.20.10, gcc@9.3.0.20.10, cce@10.0.2.20.10, intel/19.1.1.217.20.10, intel/19.0.1.144.20.10, pgi/20.1.1.20.10]
providers:
mpi: [cray-mpich]
mkl: [intel-mkl]
fftw: [fftw, intel-mkl]
blas: [cray-libsci, intel-mkl]
scalapack: [cray-libsci, intel-mkl]
pkgconfig: [pkg-config]
autoconf:
externals:
- spec: autoconf@2.69
prefix: /usr
automake:
externals:
- spec: automake@1.15.1
prefix: /usr
boost:
variants: +atomic+chrono~clanglibcpp+container+context+coroutine cxxstd=17 +date_time~debug+exception+fiber+filesystem+graph~icu+iostreams+locale+log+math+mpi+multithreaded+numpy+pic+program_options+python+random+regex+serialization+shared+signals~singlethreaded+system~taggedlayout+test+thread+timer~versionedlayout+wave
bzip2:
externals:
- spec: bzip2@1.0.6
prefix: /usr
cmake:
variants: ~doc+ncurses+openssl~ownlibs~qt
cp2k:
variants: blas=mkl ~elpa+libxc+mpi+openmp~pexsi~plumed smm=libxsmm
cray-libsci:
buildable: false
variants: +mpi +openmp
externals:
- spec: cray-libsci@20.06.1%gcc@8.3.0.20.10
modules:
- cray-libsci@20.06.1
- spec: cray-libsci@20.06.1%gcc@9.3.0.20.10
modules:
- cray-libsci@20.06.1
- spec: cray-libsci@20.06.1%intel@19.1.1.144.20.10
modules:
- cray-libsci@20.06.1
- spec: cray-libsci@20.06.1%intel@19.1.1.217.20.10
modules:
- cray-libsci@20.06.1
- spec: cray-libsci@20.06.1%cce@10.0.2.20.0
modules:
- cray-libsci@20.06.1
cuda:
version: ['11.0.2']
externals:
- spec: cuda@11.0.2
modules:
- cudatoolkit/11.0.2_3.33-7.0.2.1_3.1__g1ba0366
curl:
externals:
- spec: curl@7.60.0
prefix: /usr
slurm:
externals:
- spec: slurm@20.0.2
prefix: /usr
diffutils:
externals:
- spec: diffutils@3.6
prefix: /usr
elpa:
variants: +openmp +optflags
expat:
externals:
- spec: expat@2.2.5
prefix: /usr
fftw:
variants: +mpi +openmp precision=long_double,double,float
gawk:
externals:
- spec: gawk@4.2.1
prefix: /usr
gettext:
externals:
- spec: gettext@0.19.8.1
prefix: /usr
gromacs:
variants: build_type=Release +mpi +cuda
hdf5:
buildable: false
externals:
- spec: hdf5@1.12.0.0%intel~mpi+hl
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%gcc~mpi+hl
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%cce~mpi+hl
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%pgi~mpi+hl
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%intel+mpi+hl
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%gcc+mpi+hl
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%cce+mpi+hl
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%pgi+mpi+hl
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%intel~mpi+hl+fortran
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%gcc~mpi+hl+fortran
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%cce~mpi+hl+fortran
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%pgi~mpi+hl+fortran
modules:
- cray-hdf5/1.12.0.0
- spec: hdf5@1.12.0.0%intel+mpi+hl+fortran
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%gcc+mpi+hl+fortran
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%cce+mpi+hl+fortran
modules:
- cray-hdf5-parallel/1.12.0.0
- spec: hdf5@1.12.0.0%pgi+mpi+hl+fortran
modules:
- cray-hdf5-parallel/1.12.0.0
intel-mkl:
buildable: false
externals:
- spec: intel-mkl@19.1.1.217%intel+ilp64 threads=tbb
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%gcc+ilp64 threads=tbb
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%cce+ilp64 threads=tbb
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%intel+ilp64 threads=openmp
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%gcc+ilp64 threads=openmp
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%cce+ilp64 threads=openmp
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%intel~ilp64 threads=none
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%gcc~ilp64 threads=none
prefix: /opt/intel
- spec: intel-mkl@19.1.1.217%cce~ilp64 threads=none
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%intel+ilp64 threads=tbb
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%gcc+ilp64 threads=tbb
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%cce+ilp64 threads=tbb
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%intel+ilp64 threads=openmp
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%gcc+ilp64 threads=openmp
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%cce+ilp64 threads=openmp
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%intel~ilp64 threads=none
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%gcc~ilp64 threads=none
prefix: /opt/intel
- spec: intel-mkl@2019.1.144%cce~ilp64 threads=none
prefix: /opt/intel
libarchive:
externals:
- spec: libarchive@3.3.2
prefix: /usr
libtool:
externals:
- spec: libtool@2.4.6
prefix: /usr
libxml2:
externals:
- spec: libxml2@2.9.7
prefix: /usr
lz4:
externals:
- spec: lz4@1.8.0
prefix: /usr
m4:
externals:
- spec: m4@1.4.18
prefix: /usr
# gcc:
# externals:
# - spec: gcc@8.3.1 languages=c,c++,fortran
# prefix: /usr
# extra_attributes:
# compilers:
# c: /usr/bin/x86_64-redhat-linux-gcc
# cxx: /usr/bin/g++
# fortran: /usr/bin/gfortran
cray-mpich:
buildable: false
externals:
- spec: cray-mpich@7.7.15%gcc@8.3.0.20.10
modules:
- cray-mpich/7.7.15
- spec: cray-mpich@7.7.15%gcc@9.3.0.20.10
modules:
- cray-mpich/7.7.15
- spec: cray-mpich@7.7.15%cce@10.0.2.20.10
modules:
- cray-mpich/7.7.15
- spec: cray-mpich@7.7.15%intel@19.0.1.144.20.10
modules:
- cray-mpich/7.7.15
- spec: cray-mpich@7.7.15%intel@19.0.1.217.20.10
modules:
- cray-mpich/7.7.15
- spec: cray-mpich@7.7.15%pgi@20.1.0.20.10
modules:
- cray-mpich/7.7.15
- spec: cray-mpich@7.7.15%pgi@20.1.1.20.10
modules:
- cray-mpich/7.7.15
ncurses:
externals:
- spec: ncurses@6.1
prefix: /usr
netcdf:
buildable: false
externals:
- spec: netcdf@4.7.4.0%gcc+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf@4.7.4.0%intel+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf@4.7.4.0%cce+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf@4.7.4.0%pgi+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf@4.7.4.0%gcc~parallel-netcdf~mpi
modules:
- cray-netcdf/4.7.4.0
- spec: netcdf@4.7.4.0%intel~parallel-netcdf~mpi
modules:
- cray-netcdf/4.7.4.0
- spec: netcdf@4.7.4.0%cce~parallel-netcdf~mpi
modules:
- cray-netcdf/4.7.4.0
- spec: netcdf@4.7.4.0%pgi~parallel-netcdf~mpi
modules:
- cray-netcdf/4.7.4.0
netcdf-fortran:
buildable: false
externals:
- spec: netcdf-fortran@4.7.4.0%gcc+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf-fortran@4.7.4.0%intel+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf-fortran@4.7.4.0%cce+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
- spec: netcdf-fortran@4.7.4.0%pgi+parallel-netcdf+mpi
modules:
- cray-netcdf-hdf5parallel/4.7.4.0
nettle:
externals:
- spec: nettle@3.4.1
prefix: /usr
netlib-scalapack:
variants: build_type=Release
netlib-lapack:
variants: build_type=Release +external-blas+lapacke
openblas:
variants: +pic +shared threads=openmp ~virtual_machine
openssl:
externals:
- spec: openssl@1.1.0i
prefix: /usr
papi:
buildable: false
externals:
- spec: papi@6.0.0.2%gcc
modules:
- papi/6.0.0.2
- spec: papi@6.0.0.2%intel
modules:
- papi/6.0.0.2
- spec: papi@6.0.0.2%cce
modules:
- papi/6.0.0.2
- spec: papi@6.0.0.2%pgi
modules:
- papi/6.0.0.2
perl:
externals:
- spec: perl@5.26.1
prefix: /usr
pkg-config:
externals:
- spec: pkg-config@0.29.2
prefix: /usr
petsc:
buildable: false
externals:
- spec: petsc@3.13.3.0%gcc~complex~int64
modules:
- cray-petsc/3.13.3.0
- spec: petsc@3.13.3.0%intel~complex~int64
modules:
- cray-petsc/3.13.3.0
- spec: petsc@3.13.3.0%cce~complex~int64
modules:
- cray-petsc/3.13.3.0
- spec: petsc@3.13.3.0%pgi~complex~int64
modules:
- cray-petsc/3.13.3.0
- spec: petsc@3.13.3.0%gcc+complex~int64
modules:
- cray-petsc-complex/3.13.3.0
- spec: petsc@3.13.3.0%intel+complex~int64
modules:
- cray-petsc-complex/3.13.3.0
- spec: petsc@3.13.3.0%cce+complex~int64
modules:
- cray-petsc-complex/3.13.3.0
- spec: petsc@3.13.3.0%pgi+complex~int64
modules:
- cray-petsc-complex/3.13.3.0
- spec: petsc@3.13.3.0%gcc~complex+int64
modules:
- cray-petsc-64/3.13.3.0
- spec: petsc@3.13.3.0%intel~complex+int64
modules:
- cray-petsc-64/3.13.3.0
- spec: petsc@3.13.3.0%cce~complex+int64
modules:
- cray-petsc-64/3.13.3.0
- spec: petsc@3.13.3.0%pgi~complex+int64
modules:
- cray-petsc-64/3.13.3.0
- spec: petsc@3.13.3.0%gcc+complex+int64
modules:
- cray-petsc-complex-64/3.13.3.0
- spec: petsc@3.13.3.0%intel+complex+int64
modules:
- cray-petsc-complex-64/3.13.3.0
- spec: petsc@3.13.3.0%cce+complex+int64
modules:
- cray-petsc-complex-64/3.13.3.0
- spec: petsc@3.13.3.0%pgi+complex+int64
modules:
- cray-petsc-complex-64/3.13.3.0
python:
externals:
- spec: python@3.8.2.1
modules:
- cray-python/3.8.2.1
quantum-espresso:
variants: ~elpa +mpi +openmp
readline:
externals:
- spec: readline@7.0
prefix: /usr
tar:
externals:
- spec: tar@1.30.0
prefix: /bin
trilinos:
buildable: false
externals:
- spec: trilinos@12.18.1.1%gcc
modules:
- cray-trilinos/12.18.1.1
prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
- spec: trilinos@12.18.1.1%intel
modules:
- cray-trilinos/12.18.1.1
prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
- spec: trilinos@12.18.1.1%cce
modules:
- cray-trilinos/12.18.1.1
prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
- spec: trilinos@12.18.1.1%pgi
modules:
- cray-trilinos/12.18.1.1
prefix: /opt/cray/pe/trilinos/12.18.1.1/GNU/8.2/haswell/
xz:
externals:
- spec: xz@5.2.3
prefix: /usr
zlib:
externals:
- spec: zlib@1.2.11
prefix: /usr
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