CCFRAME(1)

💖 NAME 💖

ccframe — it's a cclib script, bestie, and what it does is write data tables out of computational chemistry files ✨

🌸 DESCRIPTION 🌸

okay so here's the vibe, the usage goes like this:

ccframe [-h] [-O OUTPUT] [--identifier IDENTIFIER] [-f]
        compchemlogfile [compchemlogfile ...]

🎀 positional arguments 🎀

• compchemlogfile — one or more computational chemistry output files for it to parse and convert. yes, one or more, she's flexible like that 💅

🦋 options 🦋

• -h, --help — show this help message and exit. the classic. the icon. when in doubt, ask for help 🫶
• -O, --output OUTPUT — the output document to write, and you gotta include an extension that pandas supports: csv, h5/hdf/hdf5, json, pickle/pkl, xlsx. pick your fighter ✨
• --identifier IDENTIFIER — the name of the sheet that'll contain the DataFrame if you're writing to an Excel file, or the identifier for the group in HDFStore if you're writing an HDF file. so like, name your little container, she deserves one 🎀
• -f, --force — overwrite the output file in case it already exists. lowkey powerful, highkey destructive if you're not paying attention 💀

not me warning you that --force will just yeet whatever was already at that output path. no takebacks, no cap. 🫠

and that's the whole page, bestie, you ate it 👑

this little beauty is ccframe 1.8.1, dated December 2025 — go forth and convert those chemistry logs, mwah 💖🎀✨