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thermoatoms/calphy

v0.2.0MIT

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

calphy-input-file

Write or fix a calphy input.yaml that passes calphy 2.x validation. Use when creating an input file for any calphy calculation, converting a v1 (top-level keys) file to the v2 calculations: list, or resolving a pydantic validation error such as "unknown key", "Element ordering mismatch", "legacy calphy input format", or "Input should be a valid string".

Read SKILL.md at the source

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