Convert between computational chemistry data formats using dpdata. Handles VASP, QE, CP2K, Gaussian, LAMMPS, and DeePMD formats. Essential for preparing ML potential training data.
How to install dpdata?
hello-qm/catgo-lrg/dpdata
$npx -y skills add hello-qm/catgo-lrg --skill dpdataInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/hello-qm/catgo-lrg" --skill "hello-qm/catgo-lrg/dpdata"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/hello-qm/catgo-lrg" that are relevant to the current task. Run `npx skills add "https://github.com/hello-qm/catgo-lrg"` and select the relevant skills, then follow their instructions.
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