ATOMS(1)

✨ ATOMS(1) — bestie edition ✨

okay so this is atoms, from the General Commands Manual, and it's literally the tool that builds you lists of atomic coordinates out of crystallographic data. no cap. let's get into it 💅

🌸 NAME 🌸

atoms — make lists of atomic coordinates from crystallographic data

🎀 SYNOPSIS 🎀

atoms [-fu8gpsbaxF][-r#][-qvh][-tatptype-ofile]input_file

💖 DESCRIPTION 💖

So here's the vibe: atoms takes crystallographic data from the input file you hand it on the command line, and then it writes output as indicated by their contents. That's the whole thing. That's the job. 🦋

If you don't give it an input file at all, it just goes ahead and uses atoms.inp. No drama, no questions asked. 🫶

And if the input file you specify on the command line is literally just -, then bestie, it reads the input from STDIN. Iconic behavior honestly.

If you never specify an output format? It writes an input file for feff by default. periodt.

Also — and this is the part people sleep on — several command line switches can override the contents of the input files. So the command line is the main character here, not the file. 💅

🍓 output file flags 🍓

• -f — feff6 input file
• -u — unit cell file
• -8 — feff8 input file
• -g — geometry file
• -p — P1 input file
• -s — symmetry file
• -a — alchemy atoms list
• -x — xyz atoms list
• -b — Protein Databank list
• -F — do not write feff file
• -O — write to STDOUT
• -t s — user supplied template
• -o f — output file name

🧚 operational flags 🧚

• -r # — override the value of rmax with the given value
• -A — use a named file from the Atoms Database
• -q — suppress screen messages
• -v — write version information and exit
• -h — write this message and exit

🌈 the little legend at the bottom 🌈

# = number   f = file   s = string

💀 fr fr, for complete information about Atoms, go consult the documentation at: http://cars9.uchicago.edu/~ravel/software/doc/Atoms/

👑 AUTHOR 👑

Atoms is copyright (c) 1998-2005 Bruce Ravel

bravel@bnl.gov

http://cars9.uchicago.edu/~ravel

and that's the whole page bestie, we ate that 🍽️✨ this was ATOMS(1) from May 1, 2006 — go forth and build those atomic coordinate lists, you've got this 💜🌸🦋