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ADD: quantum-espresso%nvhpc and relion

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svcusr-spack (Resp. Germann Elsa Sylvia)
2024-07-25 09:53:52 +02:00
parent 9abfc51b1b
commit ca2c5ceb4e
3 changed files with 32 additions and 16 deletions
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4
env/sles15/x86_64/admin/stable/spack.yaml vendored
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@ -10,5 +10,9 @@ spack:
- $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors:
local_stable: file:///afs/psi.ch/software/spack/stable
modules:
default:
roots:
tcl: $spack/opt/spack/stable/modulefiles
specs: []
view: false

2
env/sles15/x86_64/admin/unstable/spack.lock vendored
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File diff suppressed because one or more lines are too long

16
env/sles15/x86_64/admin/unstable/spack.yaml vendored
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@ -10,21 +10,33 @@ spack:
- cp2k@2024.1/zqm5fme #+cuda
- quantum-espresso@7.3.1/n6mulig #~cuda
- opal@2024.1.0/mhg3mdx
- py-alphafold@2.3.2/xkw7tfm #+cuda
- relion@4.0.1/ve5sish #+cuda
- gcc_12.3_openmpi:
- gromacs@2024.1/3n7qspb #+cuda
- nvhpc_23.9_openmpi:
- quantum-espresso@7.3.1/le35al7 #+cuda
include:
- $spack/spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
mirrors:
local_unstable: file:///afs/psi.ch/software/spack/unstable
local_stable: file:///afs/psi.ch/software/spack/stable
modules:
default:
roots:
tcl: $spack/opt/spack/unstable/modulefiles
specs:
- matrix:
- [$gcc_12.3_mpich]
- ['%gcc@12.3']
- ['^cray-mpich']
- [^cray-mpich]
- matrix:
- [$gcc_12.3_openmpi]
- ['%gcc@12.3']
- ['^openmpi']
- [^openmpi]
- matrix:
- [$nvhpc_23.9_openmpi]
- ['%nvhpc@23.9']
- [^openmpi]
view: false