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Add Gaussian QuickByte#259

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Add Gaussian QuickByte#259
Graviton28 wants to merge 1 commit into
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add-gaussian-doc

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@Graviton28 Graviton28 commented Jul 7, 2026

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Summary

Fixes #72. Adds a new QuickByte for running Gaussian on Easley: loading the module, writing a .com input file, running interactively on a compute node, and submitting a multi-node batch job using Linda (Gaussian's cross-node coordination helper).

Based on the CARC "Intermediate Introduction to Computing at CARC: 1 hour version with Gaussian" workshop material, adapted from the original PBS/Hopper examples to Slurm/Easley.

Fixes #72. New tutorial covering loading Gaussian on Easley,
building/writing a .com input file, running interactively on a
compute node, and submitting a multi-node batch job using Linda
(Gaussian's cross-node coordination helper).

Based on the CARC "Intermediate Introduction to Computing at CARC:
1 hour version with Gaussian" workshop material (module name, Linda
env var setup via $CARC_NODEFILE), adapted from PBS/Hopper examples
to Slurm/Easley and re-verified end-to-end: both the single-node
interactive run and the 2-node Linda batch run completed with
"Normal termination of Gaussian 16" on Easley.
@Graviton28
Graviton28 requested a review from gmfricke as a code owner July 7, 2026 21:10
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Write Gaussian QuickByte

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