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thermoatoms/calphy

v0.2.0MIT

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

calphy-troubleshoot

Diagnose a failed, hanging, or suspicious calphy run from its error text, calphy.log, LAMMPS segment logs, and report.yaml. Covers pair_style/pair_coeff and potential-path errors, MEAM and ML potentials, Kokkos and hybrid/scaled, pressure not converging, lost atoms, melted solids and frozen liquids, spring-constant nan/inf, high dissipation, missing temperature_sweep.dat, folder-exists errors, scheduler and MPI problems, and results that changed between calphy versions. Use whenever a calphy run did not finish or its number looks wrong.

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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