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Workflows to Add #7

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5 of 8 tasks

vsoch opened this issue Nov 17, 2022 · 0 comments

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vsoch commented Nov 17, 2022 •

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pokemon dummy example
amg from CANOPIE22 work
laamps from CANOPIE22 work
qmcpack from CANOPIE22 work
for performance we need something with allreduce
nextflow (I added Flux as an executor, testing soon with Flux Operator)
A snakemake workflow (that has data) - need to browse the workflow catalog and find one! add snakemake tutorial example workflow #8
GAMESS 👀 NWChem 🤔see https://github.com/markuskowa/NixOS-QChem

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