Skip to content

thermoatoms/calphy

v0.2.0MIT

Agent skills for installing, running, analysing, and troubleshooting calphy free-energy calculations with LAMMPS.

calphy-choose-mode

Decide which calphy calculation mode and settings answer a thermodynamics question (free energy at a state point, free energy vs temperature or pressure, melting point, solid-solid transition, phase diagram, potential comparison, composition dependence, specific heat) and whether calphy is the right tool at all. Use before writing an input file when the user states a physical goal rather than a mode.

Read SKILL.md at the source

Pinned to revision 595d6105c6d6, so it is the text this page describes rather than whatever the author pushed since.

Files

Every link opens the file at its source, pinned to the revision this page describes.