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ADD: gromacs and ffbidx

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This commit is contained in:
svcusr-spack (Resp. Germann Elsa Sylvia)
2024-11-12 18:17:53 +01:00
parent b0c927f440
commit 030373be10
2 changed files with 7 additions and 18 deletions
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2
env/sles15/aarch64/admin/unstable/spack.lock vendored
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23
env/sles15/aarch64/admin/unstable/spack.yaml vendored
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@ -6,22 +6,14 @@ spack:
root: $spack/opt/spack/unstable
definitions:
- gcc_7.5.0:
- visit@3.3.3/fo37wwb
- gcc_12.3:
- fastqc@0.12.1/eyuqqvf
- ffbidx@main/lfacuhw
- star@2.7.11a/gdgr2ea
- sratoolkit@3.1.1/7oqp6a3
- ffbidx@main/3xig2i
- gcc_12.3_mpich:
- cp2k@2024.1/2jesise #~cuda
- cp2k@2024.1/zqm5fme #+cuda
- quantum-espresso@7.3.1/n6mulig #~cuda
- opal@2024.1.0/mhg3mdx
- py-alphafold@2.3.2/xkw7tfm #+cuda
- gcc_12.3_openmpi:
- gromacs@2024.1/3n7qspb #+cuda
- nvhpc_23.9_openmpi:
- quantum-espresso@7.3.1/le35al7 #+cuda
- gromacs@2024.1/x33hfjx
- nvhpc_24.3_openmpi:
- quantum-espresso@7.3.1/ilkc3ds #+cuda
include:
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/packages.yaml
- $spack/../spack-psi/env/$os/$target_family/sysconfigs/compilers.yaml
@ -44,9 +36,6 @@ spack:
- matrix:
- [$gcc_7.5.0]
- ['%gcc@7.5.0']
- matrix:
- [$gcc_12.3]
- ['%gcc@12.3']
- matrix:
- [$gcc_12.3_mpich]
- ['%gcc@12.3']
@ -56,7 +45,7 @@ spack:
- ['%gcc@12.3']
- [^openmpi]
- matrix:
- [$nvhpc_23.9_openmpi]
- ['%nvhpc@23.9']
- [$nvhpc_24.3_openmpi]
- ['%nvhpc@24.3']
- [^openmpi]
view: false