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sdsc / spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.
https://spack.io
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SDSC: PKG - expanse/0.17.3/cpu/a - Missing QCHEM (example application) #41

Closed nwolter closed 1 year ago

mkandes commented 1 year ago

@nwolter - qchem ready for testing.

[mkandes@login02 ~]$ module purge
[mkandes@login02 ~]$ module load slurm
[mkandes@login02 ~]$ module use /cm/shared/apps/spack/0.17.3/cpu/a/share/spack/lmod/linux-rocky8-x86_64/Core
[mkandes@login02 ~]$ module load gcc/10.2.0
[mkandes@login02 ~]$ module load mvapich2/2.3.7
[mkandes@login02 ~]$ module load qchem/6.0
[mkandes@login02 ~]$ which qchem
/cm/shared/apps/spack/0.17.3/cpu/a/opt/spack/linux-rocky8-zen2/gcc-10.2.0/qchem-6.0-67axmrwzqhw3ykb6w2sktz26mi3x5bap/bin/qchem
[mkandes@login02 ~]$
nwolter commented 1 year ago

qchem looks good for both hybrid and threaded examples.

mkandes commented 1 year ago

:tada: