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thermoatoms/calphy

v0.2.0MIT

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

calphy-analyse-results

Read and interpret calphy output: report.yaml fields, temperature_sweep.dat and pressure_sweep.dat, forward/backward switching files, logs, and the calphy.postprocessing helpers (read_report, gather_results, find_transition_temperature), including how to combine runs, propagate errors, and build a melting line or phase diagram. Use when a calphy run has finished and the task is to extract, check, plot, or aggregate its numbers.

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.

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