RUN_VASP(1)

💖 NAME 💖

okay so this is the man page for run_vasp, from the User Commands section of the manual (section 1, bestie, we're in the big leagues) — and it does exactly one iconic thing: manage vasp jobs. that's it. that's the whole vibe. ✨

✨ DESCRIPTION ✨

here's the whole usage situation, copy-pasted with love:

usage: run_vasp [-h] [-c [COMMAND]] [--no_auto_npar] [-z] [-s [SCRATCH]]
              [-ks [STATIC_KPOINT]] [-me [MAX_ERRORS]] [-hd HANDLERS [HANDLERS
              ...]]  [-vd VALIDATORS [VALIDATORS ...]]  jobs [jobs ...]

so run_vasp is a master script — main character energy fr — and its whole thing is performing various kinds of VASP runs. like, all the kinds. it's the group chat organizer of your DFT life. 💅

🎀 positional arguments 🎀

• jobs — the jobs you want to actually execute. heads up: right now only these sequences are supported: relax, quickrelax, static, rampU, full_relax, static_derived, nonscf_derived, optics_derived. so like, if you write "relax relax static" you get a double relaxation followed by a static run. cute, right? and by default the suffixes get sequential numbering, but you can override that by putting a number on the jobtype itself — for example relax5 relax6 relax7. slay. 🦋

🌸 options 🌸

• -h, --help — shows this help message and then dips. show this help message and exit. 🫶
• -c [COMMAND], --command [COMMAND] — the VASP command. defaults to pvasp. if you're out here using mpirun, set this to something like 'mpirun pvasp'. 🔥
• --no_auto_npar — set it to true to turn off auto_npar. lowkey useful for certain machines and calculations where you want absolute control. absolute. control. periodt. 👑
• -z, --gzip — add this and the final output gets gzipped. do NOT gzip if you're going to perform an additional static run. i'm serious. don't do it. 💀
• -s [SCRATCH], --scratch [SCRATCH] — the scratch directory to run in. specify the root scratch directory, because the code will automatically create a temporary subdirectory to run the job in. it handles that part, you just point at the root. 🧚
• -ks [STATIC_KPOINT], --kpoint-static [STATIC_KPOINT] — the multiplier to use for the KPOINTS of a static run (if there is one). for example, setting this to 2 means that if your original run was done using a k-point grid of 2x3x3, the static run will be done with a k-point grid of 4x6x6. this defaults to 1, i.e., static runs are performed with the same k-point grid as relaxation runs. math is mathing. 🌈
• -me [MAX_ERRORS], --max-errors [MAX_ERRORS] — maximum number of errors to allow before quitting. 🛑
• -hd HANDLERS [HANDLERS ...], --handlers HANDLERS [HANDLERS ...] — the ErrorHandlers to use, specified as string class names, with optional arguments specified as a url-like string. for example, VaspErrorHandler?output_filename=myfile.out specifies a VaspErrorHandler with output_name set to myfile.out. multiple arguments are joined by a comma. e.g., MyHandler?myfile=a,data=1. the arguments are deserialized using yaml. iykyk. 💜
• -vd VALIDATORS [VALIDATORS ...], --validators VALIDATORS [VALIDATORS ...] — the Validators to use, specified as string class names, with optional arguments specified as a url-like string. for example, VaspErrorHandler?output_filename=myfile.out specifies a VaspErrorHandler with output_name set to myfile.out. multiple arguments are joined by a comma. e.g., MyHandler?myfile=a,data=1. the arguments are deserialized using yaml. same energy, different list. ✨

Author: Shyue Ping Ong

not me ending this with the credits but honestly? iconic. this page is from custodian, dated January 2024 — so yeah, that's the source and the version and the date, all wrapped up in a lil bow 🎀✨ bestie you're all caught up, go run some vasp jobs 💖🦋