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freifrauvonbleifrei/packages.yaml

Last active March 24, 2020 16:00
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packages.yaml
# Based on NERSC Cori config
# These package should be upgraded whenever there is a CDT or PE upgrade
packages:
all:
# default compilers defined by the system
# these reflect the current installed PE
compiler: [[email protected], [email protected], intel/19.0.1.144, pgi/19.7.0]
providers:
mpi: [mpich]
mkl: [intel-mkl]
blas: [cray-libsci_acc, cray-libsci, intel-mkl]
scalapack: [cray-libsci_acc, cray-libsci, intel-mkl]
pkgconfig: [pkg-config]
autoconf:
paths:
[email protected]: /usr
automake:
paths:
[email protected]: /usr
binutils:
variants: +gold~headers+libiberty+nls~plugin
paths:
[email protected]: /usr
boost:
variants: +atomic+chrono~clanglibcpp+date_time~debug+filesystem~graph~icu+iostreams+locale+log+math+mpi+multithreaded +program_options+python+random+regex+serialization+shared+signals~singlethreaded+system~taggedlayout+test+thread+timer~versionedlayout+wave
bzip2:
paths:
[email protected]: /usr
cmake:
variants: ~doc+ncurses+openssl~ownlibs~qt
# paths:
# [email protected]: /usr
cp2k:
variants: blas=mkl ~elpa+libxc+mpi+openmp~pexsi~plumed smm=libxsmm
cray-libsci:
buildable: false
modules:
[email protected]%gcc: cray-libsci/19.06.1
[email protected]%intel: cray-libsci/19.06.1
[email protected]%cce: cray-libsci/19.06.1
[email protected]%pgi: cray-libsci/19.06.1
cray-libsci_acc:
buildable: false
modules:
[email protected]%gcc: cray-libsci_acc/19.10.1
[email protected]%intel: cray-libsci_acc/19.10.1
[email protected]%cce: cray-libsci_acc/19.10.1
[email protected]%pgi: cray-libsci_acc/19.10.1
cuda:
modules:
[email protected]: cudatoolkit/10.0.130_3.22-7.0.1.0_5.2__gdfb4ce5
[email protected]: cudatoolkit/10.1.105_3.27-7.0.1.1_4.1__ga311ce7
curl:
paths:
[email protected]: /usr
diffutils:
paths:
[email protected]: /usr
elpa:
variants: +openmp +optflags
fftw:
buildable: false
modules:
[email protected]%gcc+openmp: cray-fftw/3.3.8.3
[email protected]%intel+openmp: cray-fftw/3.3.8.3
[email protected]%cce+openmp: cray-fftw/3.3.8.3
[email protected]%pgi+openmp: cray-fftw/3.3.8.3
gawk:
paths:
[email protected]: /usr
gettext:
paths:
[email protected]: /usr
git:
buildable: false
paths:
[email protected]: /usr
gromacs:
variants: build_type=Release +mpi +cuda
# hdf5:
# buildable: false
# modules:
# [email protected]%intel~mpi+hl: cray-hdf5/1.10.5.1
# [email protected]%gcc~mpi+hl: cray-hdf5/1.10.5.1
# [email protected]%cce~mpi+hl: cray-hdf5/1.10.5.1
# [email protected]%pgi~mpi+hl: cray-hdf5/1.10.5.1
# [email protected]%intel+mpi+hl: cray-hdf5-parallel/1.10.5.1
# [email protected]%gcc+mpi+hl: cray-hdf5-parallel/1.10.5.1
# [email protected]%cce+mpi+hl: cray-hdf5-parallel/1.10.5.1
# [email protected]%pgi+mpi+hl: cray-hdf5-parallel/1.10.5.1
# [email protected]%intel~mpi+hl+fortran: cray-hdf5/1.10.5.1
# [email protected]%gcc~mpi+hl+fortran: cray-hdf5/1.10.5.1
# [email protected]%cce~mpi+hl+fortran: cray-hdf5/1.10.5.1
# [email protected]%pgi~mpi+hl+fortran: cray-hdf5/1.10.5.1
# [email protected]%intel+mpi+hl+fortran: cray-hdf5-parallel/1.10.5.1
# [email protected]%gcc+mpi+hl+fortran: cray-hdf5-parallel/1.10.5.1
# [email protected]%cce+mpi+hl+fortran: cray-hdf5-parallel/1.10.5.1
# [email protected]%pgi+mpi+hl+fortran: cray-hdf5-parallel/1.10.5.1
hwloc:
variants: +cuda
paths:
[email protected]: /usr
intel-mkl:
buildable: false
paths:
[email protected]%intel+ilp64 threads=tbb: /opt/intel
[email protected]%gcc+ilp64 threads=tbb: /opt/intel
[email protected]%cce+ilp64 threads=tbb: /opt/intel
[email protected]%intel+ilp64 threads=openmp: /opt/intel
[email protected]%gcc+ilp64 threads=openmp: /opt/intel
[email protected]%cce+ilp64 threads=openmp: /opt/intel
[email protected]%intel~ilp64 threads=none: /opt/intel
[email protected]%gcc~ilp64 threads=none: /opt/intel
[email protected]%cce~ilp64 threads=none: /opt/intel
libtool:
paths:
[email protected]: /usr
lz4:
paths:
[email protected]: /usr
m4:
paths:
[email protected]: /usr
mpich:
buildable: false
modules:
[email protected]%gcc: cray-mpich/7.7.10
[email protected]%intel: cray-mpich/7.7.10
[email protected]%cce: cray-mpich/7.7.10
[email protected]%pgi: cray-mpich/7.7.10
netcdf:
buildable: false
modules:
[email protected]%gcc+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%intel+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%cce+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%pgi+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%gcc~parallel-netcdf~mpi: cray-netcdf/4.6.3.1
[email protected]%intel~parallel-netcdf~mpi: cray-netcdf/4.6.3.1
[email protected]%cce~parallel-netcdf~mpi: cray-netcdf/4.6.3.1
[email protected]%pgi~parallel-netcdf~mpi: cray-netcdf/4.6.3.1
netcdf-fortran:
buildable: false
modules:
[email protected]%gcc+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%intel+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%cce+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
[email protected]%pgi+parallel-netcdf+mpi: cray-netcdf-hdf5parallel/4.6.3.1
netlib-scalapack:
variants: build_type=Release
netlib-lapack:
variants: build_type=Release +external-blas+lapacke
openblas:
variants: +pic +shared threads=openmp ~virtual_machine
openssl:
paths:
[email protected]: /usr
papi:
buildable: false
modules:
[email protected]%gcc: papi/5.7.0.2
[email protected]%intel: papi/5.7.0.2
[email protected]%cce: papi/5.7.0.2
[email protected]%pgi: papi/5.7.0.2
perl:
paths:
[email protected]: /usr
pkg-config:
paths:
[email protected]: /usr
petsc:
buildable: false
modules:
[email protected]%gcc~complex~int64: cray-petsc/3.11.2.0
[email protected]%intel~complex~int64: cray-petsc/3.11.2.0
[email protected]%cce~complex~int64: cray-petsc/3.11.2.0
[email protected]%pgi~complex~int64: cray-petsc/3.11.2.0
[email protected]%gcc+complex~int64: cray-petsc-complex/3.11.2.0
[email protected]%intel+complex~int64: cray-petsc-complex/3.11.2.0
[email protected]%cce+complex~int64: cray-petsc-complex/3.11.2.0
[email protected]%pgi+complex~int64: cray-petsc-complex/3.11.2.0
[email protected]%gcc~complex+int64: cray-petsc-64/3.11.2.0
[email protected]%intel~complex+int64: cray-petsc-64/3.11.2.0
[email protected]%cce~complex+int64: cray-petsc-64/3.11.2.0
[email protected]%pgi~complex+int64: cray-petsc-64/3.11.2.0
[email protected]%gcc+complex+int64: cray-petsc-complex-64/3.11.2.0
[email protected]%intel+complex+int64: cray-petsc-complex-64/3.11.2.0
[email protected]%cce+complex+int64: cray-petsc-complex-64/3.11.2.0
[email protected]%pgi+complex+int64: cray-petsc-complex-64/3.11.2.0
python:
paths:
[email protected]: /opt/python/3.6.5.7/
quantum-espresso:
variants: ~elpa +mpi +openmp
readline:
paths:
[email protected]: /usr
tar:
paths:
[email protected]: /bin
trilinos:
buildable: false
modules:
[email protected]%gcc: cray-trilinos/12.14.1.0
[email protected]%intel: cray-trilinos/12.14.1.0
[email protected]%cce: cray-trilinos/12.14.1.0
[email protected]%pgi: cray-trilinos/12.14.1.0
xz:
paths:
[email protected]: /usr
# zlib:
# paths:
# [email protected]: /usr
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