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spack.yaml
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spack.yaml
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spack:
specs:
- gctf
- motioncor2@1.5.0
- ghostscript
- ctffind+openmp ^intel-oneapi-mkl@2022.2.1
- ctffind+openmp ^amdfftw target=zen2 ^cuda@11.7
# zen2 + cuda
- relion@4.0.1 +gui +cuda cuda_arch=75 purpose=cluster target=zen2 ^amdfftw target=zen2
^ctffind+openmp target=zen2 ^cuda@11.7
- relion@4.0.0 +gui +cuda cuda_arch=75 purpose=cluster target=zen2 ^amdfftw target=zen2
^ctffind+openmp target=zen2 ^cuda@11.7
- relion@3.1.3 +gui +cuda cuda_arch=75 purpose=cluster target=zen2 ^amdfftw target=zen2
^ctffind+openmp target=zen2 ^cuda@11.7
# zen2 + CPU
- relion@4.0.1 +gui ~cuda +altcpu purpose=cluster target=zen2 ^amdfftw target=zen2
^ctffind+openmp target=zen2 ^cuda@11.7
- relion@4.0.0 +gui ~cuda +altcpu purpose=cluster target=zen2 ^amdfftw target=zen2
^ctffind+openmp target=zen2 ^cuda@11.7
- relion@3.1.3 +gui ~cuda +altcpu purpose=cluster target=zen2 ^amdfftw target=zen2
^ctffind+openmp target=zen2 ^cuda@11.7
# intel + cuda
- relion@4.0.1 +gui +cuda +mklfft cuda_arch=75 purpose=cluster ^intel-oneapi-mkl
^ctffind+openmp^intel-oneapi-mkl@2022.2.1 ^cuda@11.7
- relion@4.0.0 +gui +cuda +mklfft cuda_arch=75 purpose=cluster ^intel-oneapi-mkl
^ctffind+openmp^intel-oneapi-mkl@2022.2.1 ^cuda@11.7
- relion@3.1.3 +gui +cuda +mklfft cuda_arch=75 purpose=cluster ^intel-oneapi-mkl
^ctffind+openmp^intel-oneapi-mkl@2022.2.1 ^cuda@11.7
- relion@4.0.1 +gui +cuda +mklfft +gpu_delay cuda_arch=75 purpose=cluster ^intel-oneapi-mkl
^ctffind+openmp^intel-oneapi-mkl@2022.2.1 ^cuda@11.7
- relion-bbr@3.1.2 +gui +cuda +mklfft cuda_arch=75 purpose=cluster ^intel-oneapi-mkl
^ctffind+openmp^intel-oneapi-mkl@2022.2.1 ^cuda@11.2.2
- py-relion-helper@0.3
- unblur@1.0.2 target=x86_64_v3 ^cuda@11.7
- cistem@1.0.0-beta target=x86_64_v3 ^cuda@11.7
view: false
modules:
default:
lmod:
exclude_implicits: true
include:
- relion
- ctffind
- gctf
- motioncor2
- ghostscript
- unblur
- cistem
projections:
relion+cuda target=zen2: relion/gpu/{version}+amd
relion+cuda~gpu_delay target=x86_64_v3: relion/gpu/{version}+intel
relion-bbr+cuda target=x86_64_v3: relion-bbr/gpu/{version}+intel
relion+cuda+gpu_delay target=x86_64_v3: relion/gpu/{version}+intel+gpu_delay
relion~cuda: relion/cpu/{version}+amd
ctffind^intel-oneapi-mkl: ctffind/{version}+intel
ctffind^amdfftw: ctffind/{version}+amd
py-relion-helper: relion-helper/{version}
defaults:
- target=zen2
all:
conflict:
- '{name}'
relion+cuda:
template: hpccf/franklin/relion.gpu.lua
environment:
set:
RELION_QSUB_TEMPLATE: /share/apps/spack/templates/hpccf/franklin/relion.{version}.gpu.{target}.slurm.template.sh
RELION_TOPAZ_EXECUTABLE: /share/apps/spack/spack-ucdavis/bin/wrappers/topaz
relion~cuda:
template: hpccf/franklin/relion.cpu.lua
environment:
set:
RELION_QSUB_TEMPLATE: /share/apps/spack/templates/hpccf/franklin/relion.{version}.cpu.slurm.template.sh
RELION_TOPAZ_EXECUTABLE: /share/apps/spack/spack-ucdavis/bin/wrappers/topaz
concretizer:
unify: false