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Commit f40d751d authored by Ashwin Kumar Karnad's avatar Ashwin Kumar Karnad
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Merge branch '23b-add-missing-packages' into 'releases/23b' 

23b add missing packages

See merge request !47
parents 70bb3f91 9febc022
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1 merge request!4723b add missing packages
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octopus/foss2021a-cuda-mpi-config.sh
+ 6
− 0
View file @ f40d751d
......@@ -7,6 +7,7 @@ export CXX="mpicxx"
export CXXFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments"
export FC="mpif90"
export FCFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz"
export LIBS_PSOLVER="-L$MPSD_BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -latlab-1 -lfutile-1"
#HG: ugly hack to include rpath while linking
# becomes necessary for spack >= 0.19, as it does not set LD_LIBRARY_PATH anymore
......@@ -47,6 +48,11 @@ unset try_mpsd_elpa_version
--with-boost="$MPSD_BOOST_ROOT" \
--with-metis-prefix="$MPSD_METIS_ROOT" \
--with-parmetis-prefix="$MPSD_PARMETIS_ROOT" \
--with-psolver-prefix="$MPSD_BIGDFT_PSOLVER_ROOT" \
--with-futile-prefix="$MPSD_BIGDFT_FUTILE_ROOT" \
--with-dftbplus-prefix="$MPSD_DFTBPLUS_ROOT" \
--with-netcdf-prefix="$MPSD_NETCDF_FORTRAN_ROOT" \
--with-etsf-io-prefix="$MPSD_ETSF_IO_ROOT" \
"$@" | tee 00-configure.log 2>&1
echo "-------------------------------------------------------------------------------" >&2
echo "configure output has been saved to 00-configure.log" >&2
......
octopus/foss2021a-mpi-config.sh
+ 6
− 0
View file @ f40d751d
......@@ -7,6 +7,7 @@ export CXX="mpicxx"
export CXXFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments"
export FC="mpif90"
export FCFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz"
export LIBS_PSOLVER="-L$MPSD_BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -latlab-1 -lfutile-1"
#HG: ugly hack to include rpath while linking
# becomes necessary for spack >= 0.19, as it does not set LD_LIBRARY_PATH anymore
......@@ -46,6 +47,11 @@ unset try_mpsd_elpa_version
--with-boost="$MPSD_BOOST_ROOT" \
--with-metis-prefix="$MPSD_METIS_ROOT" \
--with-parmetis-prefix="$MPSD_PARMETIS_ROOT" \
--with-psolver-prefix="$MPSD_BIGDFT_PSOLVER_ROOT" \
--with-futile-prefix="$MPSD_BIGDFT_FUTILE_ROOT" \
--with-dftbplus-prefix="$MPSD_DFTBPLUS_ROOT" \
--with-netcdf-prefix="$MPSD_NETCDF_FORTRAN_ROOT" \
--with-etsf-io-prefix="$MPSD_ETSF_IO_ROOT" \
"$@" | tee 00-configure.log 2>&1
echo "-------------------------------------------------------------------------------" >&2
echo "configure output has been saved to 00-configure.log" >&2
......
octopus/foss2021a-serial-config.sh
+ 6
− 0
View file @ f40d751d
......@@ -7,6 +7,7 @@ export CXX="g++"
export CXXFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments"
export FC="gfortran"
export FCFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz"
export LIBS_PSOLVER="-L$MPSD_BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -latlab-1 -lfutile-1"
#HG: ugly hack to include rpath while linking
# becomes necessary for spack >= 0.19, as it does not set LD_LIBRARY_PATH anymore
......@@ -39,6 +40,11 @@ unset try_mpsd_elpa_version
--with-cgal="$MPSD_CGAL_ROOT" \
--with-boost="$MPSD_BOOST_ROOT" \
--with-metis-prefix="$MPSD_METIS_ROOT" \
--with-psolver-prefix="$MPSD_BIGDFT_PSOLVER_ROOT" \
--with-futile-prefix="$MPSD_BIGDFT_FUTILE_ROOT" \
--with-dftbplus-prefix="$MPSD_DFTBPLUS_ROOT" \
--with-netcdf-prefix="$MPSD_NETCDF_FORTRAN_ROOT" \
--with-etsf-io-prefix="$MPSD_ETSF_IO_ROOT" \
"$@" | tee 00-configure.log 2>&1
echo "-------------------------------------------------------------------------------" >&2
echo "configure output has been saved to 00-configure.log" >&2
......
octopus/foss2022a-cuda-mpi-config.sh
+ 6
− 0
View file @ f40d751d
......@@ -7,6 +7,7 @@ export CXX="mpicxx"
export CXXFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments"
export FC="mpif90"
export FCFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz"
export LIBS_PSOLVER="-L$MPSD_BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -latlab-1 -lfutile-1"
#HG: ugly hack to include rpath while linking
# becomes necessary for spack >= 0.19, as it does not set LD_LIBRARY_PATH anymore
......@@ -47,6 +48,11 @@ unset try_mpsd_elpa_version
--with-boost="$MPSD_BOOST_ROOT" \
--with-metis-prefix="$MPSD_METIS_ROOT" \
--with-parmetis-prefix="$MPSD_PARMETIS_ROOT" \
--with-psolver-prefix="$MPSD_BIGDFT_PSOLVER_ROOT" \
--with-futile-prefix="$MPSD_BIGDFT_FUTILE_ROOT" \
--with-dftbplus-prefix="$MPSD_DFTBPLUS_ROOT" \
--with-netcdf-prefix="$MPSD_NETCDF_FORTRAN_ROOT" \
--with-etsf-io-prefix="$MPSD_ETSF_IO_ROOT" \
"$@" | tee 00-configure.log 2>&1
echo "-------------------------------------------------------------------------------" >&2
echo "configure output has been saved to 00-configure.log" >&2
......
octopus/foss2022a-mpi-config.sh
+ 6
− 1
View file @ f40d751d
......@@ -7,7 +7,7 @@ export CXX="mpicxx"
export CXXFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments"
export FC="mpif90"
export FCFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz"
export LIBS_PSOLVER="-L$MPSD_BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -latlab-1 -lfutile-1"
#HG: ugly hack to include rpath while linking
# becomes necessary for spack >= 0.19, as it does not set LD_LIBRARY_PATH anymore
export LDFLAGS=`echo ${LIBRARY_PATH:+:$LIBRARY_PATH} | sed -e 's/:/ -Wl,-rpath=/g'`
......@@ -46,6 +46,11 @@ unset try_mpsd_elpa_version
--with-boost="$MPSD_BOOST_ROOT" \
--with-metis-prefix="$MPSD_METIS_ROOT" \
--with-parmetis-prefix="$MPSD_PARMETIS_ROOT" \
--with-psolver-prefix="$MPSD_BIGDFT_PSOLVER_ROOT" \
--with-futile-prefix="$MPSD_BIGDFT_FUTILE_ROOT" \
--with-dftbplus-prefix="$MPSD_DFTBPLUS_ROOT" \
--with-netcdf-prefix="$MPSD_NETCDF_FORTRAN_ROOT" \
--with-etsf-io-prefix="$MPSD_ETSF_IO_ROOT" \
"$@" | tee 00-configure.log 2>&1
echo "-------------------------------------------------------------------------------" >&2
echo "configure output has been saved to 00-configure.log" >&2
......
octopus/foss2022a-serial-config.sh
+ 6
− 0
View file @ f40d751d
......@@ -7,6 +7,7 @@ export CXX="g++"
export CXXFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments"
export FC="gfortran"
export FCFLAGS="$MARCH_FLAG $OPTIMISATION_LEVEL -g -fno-var-tracking-assignments -ffree-line-length-none -fallow-argument-mismatch -fallow-invalid-boz"
export LIBS_PSOLVER="-L$MPSD_BIGDFT_PSOLVER_ROOT/lib -lPSolver-1 -latlab-1 -lfutile-1"
#HG: ugly hack to include rpath while linking
# becomes necessary for spack >= 0.19, as it does not set LD_LIBRARY_PATH anymore
......@@ -41,6 +42,11 @@ unset try_mpsd_elpa_version
--with-cgal="$MPSD_CGAL_ROOT" \
--with-boost="$MPSD_BOOST_ROOT" \
--with-metis-prefix="$MPSD_METIS_ROOT" \
--with-psolver-prefix="$MPSD_BIGDFT_PSOLVER_ROOT" \
--with-futile-prefix="$MPSD_BIGDFT_FUTILE_ROOT" \
--with-dftbplus-prefix="$MPSD_DFTBPLUS_ROOT" \
--with-netcdf-prefix="$MPSD_NETCDF_FORTRAN_ROOT" \
--with-etsf-io-prefix="$MPSD_ETSF_IO_ROOT" \
"$@" | tee 00-configure.log 2>&1
echo "-------------------------------------------------------------------------------" >&2
echo "configure output has been saved to 00-configure.log" >&2
......
toolchains/foss2021a-cuda-mpi/spack.yaml
+ 4
− 4
View file @ f40d751d
......@@ -30,12 +30,12 @@ spack:
- cgal@5.0.3 # 5.2
- hdf5@1.12.2+mpi
- netcdf-fortran@4.6.0 ^netcdf-c+mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi~cuda # octopus does not use cuda variant
- dftbplus@21.2~arpack~dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant)
# - openblas@0.3.15
# - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack
# - bigdft-futile@1.8.3+mpi
# - bigdft-psolver@1.8.3+mpi
# - dftbplus@19.1+mpi # 21.1+serial
specs:
- matrix:
- [$mpis]
......
toolchains/foss2021a-mpi/spack.yaml
+ 4
− 4
View file @ f40d751d
......@@ -29,12 +29,12 @@ spack:
- cgal@5.0.3 # 5.2
- hdf5@1.12.2+mpi
- netcdf-fortran@4.6.0 ^netcdf-c+mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi
- dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi~sockets~transport+api+sharedlibs~openmp
# - openblas@0.3.15
# - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack
# - bigdft-futile@1.8.3+mpi
# - bigdft-psolver@1.8.3+mpi
# - dftbplus@19.1+mpi # 21.1+serial
specs:
- matrix:
- [$mpis]
......
toolchains/foss2021a-serial/spack.yaml
+ 5
− 4
View file @ f40d751d
......@@ -22,12 +22,13 @@ spack:
- cgal@5.0.3 # 5.2
- hdf5@1.12.2~mpi
- netcdf-fortran@4.6.0 ^netcdf-c~~mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.2~mpi
- bigdft-psolver@1.9.2~mpi~scalapack
- dftbplus@21.2~arpack+dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp
# - openblas@0.3.15
# - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack
# - bigdft-futile@1.8.3~mpi
# - bigdft-psolver@1.8.3~mpi
# - dftbplus@19.1~mpi # 21.1+serial
specs:
- matrix:
- [$packages]
......
toolchains/foss2022a-cuda-mpi/spack.yaml
+ 4
− 4
View file @ f40d751d
......@@ -30,12 +30,12 @@ spack:
- cgal@5.0.3 # 5.2
- hdf5@1.12.2+mpi
- netcdf-fortran@4.6.0 ^netcdf-c+mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi~cuda # octopus does not use cuda variant
- dftbplus@21.2~arpack~dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant)
# - openblas@0.3.15
# - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack
# - bigdft-futile@1.8.3+mpi
# - bigdft-psolver@1.8.3+mpi
# - dftbplus@19.1+mpi # 21.1+serial
specs:
- matrix:
- [$mpis]
......
toolchains/foss2022a-mpi/spack.yaml
+ 4
− 4
View file @ f40d751d
......@@ -29,12 +29,12 @@ spack:
- cgal@5.0.3 # 5.2
- hdf5@1.12.2+mpi
- netcdf-fortran@4.6.0 ^netcdf-c+mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.2+mpi
- bigdft-psolver@1.9.2+mpi
- dftbplus@21.2~arpack~dftd3~elsi~gpu+mpi~sockets~transport+api+sharedlibs~openmp
# - openblas@0.3.15
# - etsf-io@1.0.4
# - libpspio@0.2.4 # missing in spack
# - bigdft-futile@1.8.3+mpi
# - bigdft-psolver@1.8.3+mpi
# - dftbplus@19.1+mpi # 21.1+serial
specs:
- matrix:
- [$mpis]
......
toolchains/foss2022a-serial/spack.yaml
+ 7
− 3
View file @ f40d751d
......@@ -23,11 +23,12 @@ spack:
- hdf5@1.12.2~mpi
- etsf-io@1.0.4
- netcdf-fortran@4.6.0 ^netcdf-c~~mpi
- etsf-io@1.0.4
- bigdft-futile@1.9.2~mpi
- bigdft-psolver@1.9.2~mpi~scalapack
- dftbplus@21.2~arpack+dftd3~elsi~gpu~mpi~sockets~transport+api+sharedlibs~openmp
# - flexiblas@3.0.4
# - libpspio@0.2.4 # missing in spack
# - bigdft-futile@1.8.3~mpi
# - bigdft-psolver@1.8.3~mpi
# - dftbplus@19.1~mpi # 21.1+serial
specs:
- matrix:
- [$packages]
......@@ -36,3 +37,6 @@ spack:
concretizer:
reuse: false
unify: true
packages:
all:
variants: ~~mpi
toolchains/global/global_packages.list
+ 2
− 2
View file @ f40d751d
octopus@12.1%gcc@11.3.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml+elpa+nlopt \
octopus@13.0%gcc@11.3.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml+elpa+nlopt \
^parmetis@4.0.3 \
^cgal@5.0.3 \
^pfft@1.0.8-alpha \
......@@ -11,7 +11,7 @@ octopus@12.1%gcc@11.3.0+mpi+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libya
^hdf5@1.12.2+fortran
# The octopus package has an additional "+cuda_arch=..." variant. I (Martin) do not know if using it is has any advantage.
octopus@12.1%gcc@11.3.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml+elpa+nlopt \
octopus@13.0%gcc@11.3.0+mpi+cuda+netcdf+parmetis+arpack+cgal+pfft+python+likwid+libyaml+elpa+nlopt \
^openmpi@4.1.4+cuda cuda_arch=70 fabrics=ucx schedulers=slurm \
^ucx@1.13.1+cma+cuda+dc+dm+gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs+vfs~xpmem \
^cuda@11.4+allow-unsupported-compilers \
......
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