OQMD2CIF(1)

✨ OQMD2CIF(1) ✨

okay bestie, gather round, because this is a page straight out of the General Commands Manual and it's literally about pulling crystal structures out of the Open Quantum Materials Database and writing them out as CIF files. yes. that's the whole vibe. 💅

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🌸 NAME 🌸

oqmd2cif — go grab structures from the Open Quantum Materials Database and write them out in CIF format. that's it, that's the job, she's an icon, she's a legend, and she's the moment. 👑

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🦋 SYNOPSIS 🦋

oqmd2cif --options structure1_id structure*_id

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💖 DESCRIPTION 💖

Retrieve structures from the Open Quantum Materials Database and write them out in CIF format.

yeah. that's the description. it's short, it's sweet, it ate, no notes. 🎀

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🌈 OPTIONS 🌈

• -L, --limit 10, --limit 1000,10 — drops the limit clause onto your structure query statement. (default: all structures are output from the database, so like… no cap, it will just dump everything if you don't say otherwise 😭)
• -L-, --no-limit — un-sets any query limits you set before. be free, little query. 🦋
• -F, --float-format "%15.12f" — tell it the format to print out floating point numbers in.
• -A, --atom-format "%15.12f" — tell it the format to print out floating point numbers for unit cell parameters in.
• -C, --cell-format "%15.12f" — tell it the format to print out floating point numbers for atomic coordinates in.
• --platform 'SQLite' — use the SQL database platform 'SQLite' to query structures (default: 'mysql').
• -d, --database cod — use database "cod" to query for structures.
• -h, --host www.crystallography.net — the host. that's the whole line. she's mysterious, she's minimal, she's giving less-is-more. ✨
• -s, --server www.crystallography.net — query the COD database on the host 'www.crystallography.net'.
• -l, --localhost — use the database server on the localhost to query the COD database. home sweet home 🏠
• -p, --port 3306 — use the specified port to query structures (default: 3306).
• -t, --table data — use SQL table "data" to query for structures.
• -u, --user reader — use user name "reader" to access the COD database. this user should have at least the SELECT privilege, i.e. should be able to read the COD database, without supplying a password. lowkey the chillest login ever fr fr.
• --password — use the specified password to connect (default: '').
• --debug, --no-debug — switch debug printouts on or off. 🔥
• --help, --usage — output a short usage message (this message) and exit. your lil escape hatch 🫶
• --version — output version information and exit. 💖

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🎀 REPORTING BUGS 🎀

found a bug in oqmd2cif? report it using e-mail: cod-bugs@ibt.lt. don't be shy, bestie, the maintainers wanna know 🙈

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and that's the whole page, mwah 💋 this was OQMD2CIF(1) from the General Commands Manual — go forth and query some structures, you absolute legend. 🧚‍♀️⭐