diff --git a/toolchains/gcc-11_5_0-openmpi-4_1_4/compiler_vars.sh b/toolchains/gcc-11_5_0-openmpi-4_1_4/compiler_vars.sh
deleted file mode 100644
index 858203f460158c7b5f099d65f8c31dd816f3c635..0000000000000000000000000000000000000000
--- a/toolchains/gcc-11_5_0-openmpi-4_1_4/compiler_vars.sh
+++ /dev/null
@@ -1,2 +0,0 @@
-toolchain_compiler_package="gcc@11.5.0"
-export TOOLCHAIN_COMPILER=$toolchain_compiler_package
diff --git a/toolchains/gcc-11_5_0-openmpi-4_1_4/spack.yaml.jinja b/toolchains/gcc-11_5_0-openmpi-4_1_4/spack.yaml.jinja
deleted file mode 100644
index 7e5af9f8959171964486b4da9c950bf63590f61b..0000000000000000000000000000000000000000
--- a/toolchains/gcc-11_5_0-openmpi-4_1_4/spack.yaml.jinja
+++ /dev/null
@@ -1,62 +0,0 @@
-spack:
- definitions:
- - compilers:
- - "{{ toolchain_compiler }}"
- - mpis:
- - openmpi@4.1.4~cuda fabrics=ucx schedulers=slurm ^slurm@22-05-8-1+pmix^ucx@1.13.1+cma~cuda+dc+dm~gdrcopy+ib_hw_tm+knem+mlx5_dv+rc+rdmacm+thread_multiple+ud+verbs~vfs~xpmem
- - packages:
- - binutils@2.38+headers+ld
- - openblas@0.3.20
- # autotools 20210128 not in spack; manually
- - autoconf@2.71
- - libtool@2.4.7
- - automake@1.16.5
- - cmake@3.26.6
- - ninja@1.11.1
- # octopus dependencies:
- - libxc@5.2.3+kxc
- - spglib@2.1.0
- - gsl@2.7.1
- - sparskit@develop
- - nlopt@2.7.0
- - libgd@2.2.4
- - nfft@3.2.4
- - python@3.9.5
- - cgal@5.0.3
- - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp # non gpu and non openmp variant based on the easybuild configuration (octopus does not use gpu variant) non mpi based on Franco's suggestion
- - libpspio@0.4.1+fortran
- - perl-yaml@1.30
- - packages_with_mpi:
- - fftw@3.3.10+openmp+mpi+pfft_patches
- - netlib-scalapack@2.1.0
- # octopus dependencies:
- - elpa@2021.11.001+openmp
- - elpa@2021.11.001~openmp
- - libvdwxc@0.4.0+mpi+pfft
- - berkeleygw@3.0.1+mpi
- - parmetis@4.0.3+int64
- - pfft@1.0.8-alpha
- - pnfft@1.0.7-alpha
- - hdf5@1.12.2+mpi
- - netcdf-fortran@4.6.0 ^netcdf-c+mpi
- - bigdft-futile@1.9.2+shared+mpi
- - bigdft-psolver@1.9.2+shared+mpi
- - etsf-io@1.0.4
- specs:
- - matrix:
- - [$mpis]
- - [$%compilers]
- - matrix:
- - [$packages]
- - [$%compilers]
- - matrix:
- - [$packages_with_mpi]
- - [$^mpis]
- - [$%compilers]
- view: false
- concretizer:
- unify: when_possible
- reuse: false
- packages:
- all:
- require: "%{{ toolchain_compiler }}"
diff --git a/toolchains/gcc-11_5_0/compiler_vars.sh b/toolchains/gcc-11_5_0/compiler_vars.sh
deleted file mode 100644
index 858203f460158c7b5f099d65f8c31dd816f3c635..0000000000000000000000000000000000000000
--- a/toolchains/gcc-11_5_0/compiler_vars.sh
+++ /dev/null
@@ -1,2 +0,0 @@
-toolchain_compiler_package="gcc@11.5.0"
-export TOOLCHAIN_COMPILER=$toolchain_compiler_package
diff --git a/toolchains/gcc-11_5_0/spack.yaml.jinja b/toolchains/gcc-11_5_0/spack.yaml.jinja
deleted file mode 100644
index 38a197f3e304699e3aa3fd49748014d96a89510e..0000000000000000000000000000000000000000
--- a/toolchains/gcc-11_5_0/spack.yaml.jinja
+++ /dev/null
@@ -1,46 +0,0 @@
-spack:
- definitions:
- - compilers:
- - "{{ toolchain_compiler }}"
- - packages:
- - binutils@2.38+headers+ld
- - fftw@3.3.10+openmp~~mpi
- - openblas@0.3.20
- # autotools 20210128 not in spack; manually
- - autoconf@2.71
- - libtool@2.4.7
- - automake@1.16.5
- - cmake@3.26.6
- - ninja@1.11.1
- # octopus dependencies:
- - libxc@5.2.3+kxc
- - spglib@2.1.0
- - gsl@2.7.1
- - sparskit@develop
- - nlopt@2.7.0
- - libgd@2.2.4
- - libvdwxc@0.4.0~~mpi
- - nfft@3.2.4
- - berkeleygw@3.0.1~~mpi
- - python@3.9.5
- - cgal@5.0.3
- - hdf5@1.12.2~mpi
- - netcdf-fortran@4.6.0 ^netcdf-c~~mpi
- - etsf-io@1.0.4~~mpi
- - bigdft-futile@1.9.2+shared~~mpi
- - bigdft-psolver@1.9.2+shared~~mpi~scalapack
- - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- - libpspio@0.4.1+fortran
- - valgrind@3.20.0~~mpi~boost
- - perl-yaml@1.30
- specs:
- - matrix:
- - [$packages]
- - [$%compilers]
- view: false
- concretizer:
- unify: true
- reuse: false
- packages:
- all:
- require: "%{{ toolchain_compiler }}"
diff --git a/toolchains/intel-2021_6_0-impi-2021_6_0/compiler_vars.sh b/toolchains/intel-2021_6_0-impi-2021_6_0/compiler_vars.sh
deleted file mode 100644
index 03407d6e07adab2077e5299baf1a56654ef92dfc..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_6_0-impi-2021_6_0/compiler_vars.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-intel_version="2021.6.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@11.5.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package
diff --git a/toolchains/intel-2021_6_0-impi-2021_6_0/spack.yaml.jinja b/toolchains/intel-2021_6_0-impi-2021_6_0/spack.yaml.jinja
deleted file mode 100644
index 18fc2242babfa1a6d810da6ae12ec328095e4a80..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_6_0-impi-2021_6_0/spack.yaml.jinja
+++ /dev/null
@@ -1,93 +0,0 @@
-spack:
- definitions:
- - mpis:
- - intel-oneapi-mpi@2021.6.0
- - packages:
- - binutils@2.38+headers+ld
- - autoconf@2.71
- - libtool@2.4.7
- - automake@1.16.5
- - cmake@3.26.3
- - ninja@1.11.1
- # octopus dependencies:
- - libxc@5.2.3+kxc
- - spglib@2.1.0
- - gsl@2.7.1
- - sparskit@develop
- - nlopt@2.7.0
- - libgd@2.2.4
- - python@3.9.5
- - cgal@5.0.3
- - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- - perl-yaml@1.30
- - packages_with_mpi:
- - intel-oneapi-mkl@2022.1.0+cluster threads=openmp
- - elpa@2021.11.001+openmp
- - elpa@2021.11.001~openmp
- - parmetis@4.0.3+int64
- - hdf5@1.12.2+mpi
- - netcdf-fortran@4.6.0 ^netcdf-c+mpi
- - bigdft-futile@1.9.2+shared+mpi
- - bigdft-psolver@1.9.2+shared+mpi
- - etsf-io@1.0.4
- specs:
- - $packages
- - $mpis
- - matrix:
- - [$packages_with_mpi]
- - [$^mpis]
- view: false
- concretizer:
- unify: when_possible
- reuse: false
- packages:
- all:
- require: "%{{ fallback_compiler }}"
- boost:
- require: "%{{ toolchain_compiler }}"
- gsl:
- require: "%{{ toolchain_compiler }}"
- sparskit:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mpi:
- require: "%{{ toolchain_compiler }}"
- dftd3-lib:
- require: "%{{ toolchain_compiler }}"
- libxc:
- require: "%{{ toolchain_compiler }}"
- berkeleygw:
- require: "%{{ toolchain_compiler }}"
- cgal:
- require: "%{{ toolchain_compiler }}"
- dftbplus:
- require: "%{{ toolchain_compiler }}"
- elpa:
- require: "%{{ toolchain_compiler }}"
- etsf-io:
- require: "%{{ toolchain_compiler }}"
- hdf5:
- require: "%{{ toolchain_compiler }}"
- nlopt:
- require: "%{{ toolchain_compiler }}"
- bigdft-psolver:
- require: "%{{ toolchain_compiler }}"
- bigdft-atlab:
- require: "%{{ toolchain_compiler }}"
- bigdft-futile:
- require: "%{{ toolchain_compiler }}"
- metis:
- require: "%{{ toolchain_compiler }}"
- parmetis:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mkl:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-tbb:
- require: "%{{ toolchain_compiler }}"
- intel-tbb:
- require: "%{{ toolchain_compiler }}"
- libvdwxc:
- require: "%{{ toolchain_compiler }}"
- netcdf-fortran:
- require: "%{{ toolchain_compiler }}"
- netcdf-c:
- require: "%{{ toolchain_compiler }}"
diff --git a/toolchains/intel-2021_6_0/compiler_vars.sh b/toolchains/intel-2021_6_0/compiler_vars.sh
deleted file mode 100644
index 03407d6e07adab2077e5299baf1a56654ef92dfc..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_6_0/compiler_vars.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-intel_version="2021.6.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@11.5.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package
diff --git a/toolchains/intel-2021_6_0/spack.yaml.jinja b/toolchains/intel-2021_6_0/spack.yaml.jinja
deleted file mode 100644
index 7d57951f3b3db708b7f8ee55e4150536932ea265..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_6_0/spack.yaml.jinja
+++ /dev/null
@@ -1,87 +0,0 @@
-spack:
- specs:
- - binutils@2.38+headers+ld
- - autoconf@2.71
- - libtool@2.4.7
- - automake@1.16.5
- - cmake
- - ninja
- - intel-oneapi-mkl@2022.1.0 threads=openmp
- # octopus dependencies:
- - libxc@5.2.3+kxc
- - spglib@2.1.0
- - gsl@2.7.1
- - sparskit@develop
- - nlopt@2.7.0
- - libgd@2.2.4
- - cgal@5.0.3
- - python@3.9.5
- - hdf5@1.12.2~mpi
- - netcdf-fortran@4.6.0 ^netcdf-c~~mpi
- - etsf-io@1.0.4
- - bigdft-futile@1.9.2+shared~~mpi
- - bigdft-psolver@1.9.2+shared~~mpi~scalapack
- - dftbplus@21.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- - perl-yaml@1.30
- view: false
- concretizer:
- unify: true
- reuse: false
- packages:
- all:
- require: "%{{ fallback_compiler }}"
- cmake:
- version: [3.26.6]
- ninja:
- version: [1.12.1]
- boost:
- require: "%{{ toolchain_compiler }}"
- gsl:
- require: "%{{ toolchain_compiler }}"
- sparskit:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mpi:
- require: "%{{ toolchain_compiler }}"
- dftd3-lib:
- require: "%{{ toolchain_compiler }}"
- libxc:
- require: "%{{ toolchain_compiler }}"
- berkeleygw:
- require: "%{{ toolchain_compiler }}"
- cgal:
- require: "%{{ toolchain_compiler }}"
- dftbplus:
- require: "%{{ toolchain_compiler }}"
- elpa:
- require: "%{{ toolchain_compiler }}"
- etsf-io:
- require: "%{{ toolchain_compiler }}"
- hdf5:
- require: "%{{ toolchain_compiler }}"
- nlopt:
- require: "%{{ toolchain_compiler }}"
- bigdft-psolver:
- require: "%{{ toolchain_compiler }}"
- bigdft-atlab:
- require: "%{{ toolchain_compiler }}"
- bigdft-futile:
- require: "%{{ toolchain_compiler }}"
- python:
- require: "%{{ toolchain_compiler }}"
- parmetis:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mkl:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-tbb:
- require: "%{{ toolchain_compiler }}"
- intel-tbb:
- require: "%{{ toolchain_compiler }}"
- spglib:
- require: "%{{ toolchain_compiler }}"
- libvdwxc:
- require: "%{{ toolchain_compiler }}"
- netcdf-fortran:
- require: "%{{ toolchain_compiler }}"
- netcdf-c:
- require: "%{{ toolchain_compiler }}"
-
diff --git a/toolchains/intel-2021_9_0-impi-2021_9_0/compiler_vars.sh b/toolchains/intel-2021_9_0-impi-2021_9_0/compiler_vars.sh
deleted file mode 100644
index c9c4cd9c6abb912a1280dc8bea8c27b9de0e560b..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_9_0-impi-2021_9_0/compiler_vars.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-intel_version="2021.9.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@12.3.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package
diff --git a/toolchains/intel-2021_9_0-impi-2021_9_0/spack.yaml.jinja b/toolchains/intel-2021_9_0-impi-2021_9_0/spack.yaml.jinja
deleted file mode 100644
index 38c504ab80f24c7f4e01e58094cfd7e0b02e9893..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_9_0-impi-2021_9_0/spack.yaml.jinja
+++ /dev/null
@@ -1,93 +0,0 @@
-spack:
- definitions:
- - mpis:
- - intel-oneapi-mpi@2021.9.0
- - packages:
- - binutils@2.40+headers+ld
- - autoconf@2.71
- - libtool@2.4.7
- - automake@1.16.5
- - cmake@3.26.4
- - ninja@1.11.1
- # octopus dependencies:
- - libxc@6.2.2+kxc
- - spglib@2.1.0
- - gsl@2.7.1
- - sparskit@develop
- - nlopt@2.7.1
- - libgd@2.3.3
- - python@3.11.4
- - cgal@5.5.2
- - dftbplus@22.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- - perl-yaml@1.30
- - packages_with_mpi:
- - intel-oneapi-mkl@2023.1.0+cluster threads=openmp ^intel-oneapi-tbb
- - elpa@2023.05.001+openmp
- - elpa@2023.05.001~openmp
- - parmetis@4.0.3+int64
- - hdf5@1.14.0+mpi
- - netcdf-fortran@4.6.1 ^netcdf-c+mpi
- - bigdft-futile@1.9.3+shared+mpi
- - bigdft-psolver@1.9.3+shared+mpi
- - etsf-io@1.0.4
- specs:
- - $packages
- - $mpis
- - matrix:
- - [$packages_with_mpi]
- - [$^mpis]
- view: false
- concretizer:
- unify: when_possible
- reuse: false
- packages:
- all:
- require: "%{{ fallback_compiler }}"
- boost:
- require: "%{{ toolchain_compiler }}"
- gsl:
- require: "%{{ toolchain_compiler }}"
- sparskit:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mpi:
- require: "%{{ toolchain_compiler }}"
- dftd3-lib:
- require: "%{{ toolchain_compiler }}"
- libxc:
- require: "%{{ toolchain_compiler }}"
- berkeleygw:
- require: "%{{ toolchain_compiler }}"
- cgal:
- require: "%{{ toolchain_compiler }}"
- dftbplus:
- require: "%{{ toolchain_compiler }}"
- elpa:
- require: "%{{ toolchain_compiler }}"
- etsf-io:
- require: "%{{ toolchain_compiler }}"
- hdf5:
- require: "%{{ toolchain_compiler }}"
- nlopt:
- require: "%{{ toolchain_compiler }}"
- bigdft-psolver:
- require: "%{{ toolchain_compiler }}"
- bigdft-atlab:
- require: "%{{ toolchain_compiler }}"
- bigdft-futile:
- require: "%{{ toolchain_compiler }}"
- metis:
- require: "%{{ toolchain_compiler }}"
- parmetis:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mkl:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-tbb:
- require: "%{{ toolchain_compiler }}"
- intel-tbb:
- require: "%{{ toolchain_compiler }}"
- libvdwxc:
- require: "%{{ toolchain_compiler }}"
- netcdf-fortran:
- require: "%{{ toolchain_compiler }}"
- netcdf-c:
- require: "%{{ toolchain_compiler }}"
diff --git a/toolchains/intel-2021_9_0/compiler_vars.sh b/toolchains/intel-2021_9_0/compiler_vars.sh
deleted file mode 100644
index c9c4cd9c6abb912a1280dc8bea8c27b9de0e560b..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_9_0/compiler_vars.sh
+++ /dev/null
@@ -1,7 +0,0 @@
-intel_version="2021.9.0"
-toolchain_compiler_package="intel-oneapi-compilers-classic@${intel_version}"
-export TOOLCHAIN_COMPILER="intel@${intel_version}"
-unset intel_version
-
-toolchain_gcc_package="gcc@12.3.0"
-export TOOLCHAIN_GCC=$toolchain_gcc_package
diff --git a/toolchains/intel-2021_9_0/spack.yaml.jinja b/toolchains/intel-2021_9_0/spack.yaml.jinja
deleted file mode 100644
index e905ea64f98ab52ac8f713abdd5a981de32bdcbb..0000000000000000000000000000000000000000
--- a/toolchains/intel-2021_9_0/spack.yaml.jinja
+++ /dev/null
@@ -1,87 +0,0 @@
-spack:
- specs:
- - binutils@2.40+headers+ld
- - autoconf@2.71
- - libtool@2.4.7
- - automake@1.16.5
- - cmake
- - ninja
- - intel-oneapi-mkl@2023.1.0 threads=openmp
- # octopus dependencies:
- - libxc@6.2.2+kxc
- - spglib@2.1.0
- - gsl@2.7.1
- - sparskit@develop
- - nlopt@2.7.1
- - libgd@2.3.3
- - cgal@5.5.2
- - python@3.11.4
- - hdf5@1.14.0~mpi
- - netcdf-fortran@4.6.1 ^netcdf-c~~mpi
- - etsf-io@1.0.4
- - bigdft-futile@1.9.3+shared~~mpi
- - bigdft-psolver@1.9.3+shared~~mpi~scalapack
- - dftbplus@22.2~arpack~gpu~mpi~sockets~transport+api+shared~openmp
- - perl-yaml@1.30
- view: false
- concretizer:
- unify: true
- reuse: false
- packages:
- all:
- require: "%{{ fallback_compiler }}"
- cmake:
- version: [3.26.6]
- ninja:
- version: [1.12.1]
- boost:
- require: "%{{ toolchain_compiler }}"
- gsl:
- require: "%{{ toolchain_compiler }}"
- sparskit:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mpi:
- require: "%{{ toolchain_compiler }}"
- dftd3-lib:
- require: "%{{ toolchain_compiler }}"
- libxc:
- require: "%{{ toolchain_compiler }}"
- berkeleygw:
- require: "%{{ toolchain_compiler }}"
- cgal:
- require: "%{{ toolchain_compiler }}"
- dftbplus:
- require: "%{{ toolchain_compiler }}"
- elpa:
- require: "%{{ toolchain_compiler }}"
- etsf-io:
- require: "%{{ toolchain_compiler }}"
- hdf5:
- require: "%{{ toolchain_compiler }}"
- nlopt:
- require: "%{{ toolchain_compiler }}"
- bigdft-psolver:
- require: "%{{ toolchain_compiler }}"
- bigdft-atlab:
- require: "%{{ toolchain_compiler }}"
- bigdft-futile:
- require: "%{{ toolchain_compiler }}"
- python:
- require: "%{{ toolchain_compiler }}"
- parmetis:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-mkl:
- require: "%{{ toolchain_compiler }}"
- intel-oneapi-tbb:
- require: "%{{ toolchain_compiler }}"
- intel-tbb:
- require: "%{{ toolchain_compiler }}"
- spglib:
- require: "%{{ toolchain_compiler }}"
- libvdwxc:
- require: "%{{ toolchain_compiler }}"
- netcdf-fortran:
- require: "%{{ toolchain_compiler }}"
- netcdf-c:
- require: "%{{ toolchain_compiler }}"
-