RUN_NWCHEM(1)

📦 version 2025.12.14, in debian trixie, ubuntu questing, ubuntu resolute, ubuntu stonking

💖 RUN_NWCHEM(1) 💖

okay bestie, welcome to the RUN_NWCHEM(1) page — it lives in the User Commands corner of your manual, and it's literally your new best friend for wrangling Nwchem jobs 🧚✨

🌸 NAME 🌸

run_nwchem — manage nwchem jobs 👑

✨ DESCRIPTION ✨

here's the whole vibe, straight up:

usage: run_nwchem [-h] [-c [COMMAND]] [-s [SCRATCH]] [-i [INFILE]]
       [-o [OUTFILE]] [-z]

so run_nwchem is a master script that performs various kinds of Nwchem runs 🫶 like, it's the one holding the clipboard while all the other scripts do their little tasks. main character energy fr fr.

🎀 options: 🎀

  • -h, --help — shows this help message and then dips out (exit). iconic behaviour, honestly 💅
  • -c [COMMAND], --command [COMMAND] — the Nwchem command. defaults to nwchem. and listen — if you're using mpirun, set this to something like "mpirun nwchem". no cap, that's the move 🔥
  • -s [SCRATCH], --scratch [SCRATCH] — the scratch directory you wanna run in. specify the root scratch directory, because the code will automatically create a temporary subdirectory to run the job in. she builds her own lil nest 🪺✨
  • -i [INFILE], --infile [INFILE] — input filename. the tea you're feeding in 🍓
  • -o [OUTFILE], --output [OUTFILE] — output filename. where the receipts go 💜
  • -z, --gzip — add this option to gzip the final output 🗜️✨
⚠️ okay important: do not gzip if you are going to perform an additional static run. like, don't zip it and then try to run more stuff on it, that's not it bestie 😭

Author: Shyue Ping Ong — absolute legend, we stan 👑

and that's the whole page, you ate it 💖 this cutie came to you from custodian, dated January 2024 — see you in the group chat, mwah 💅🌈

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