goldilocks-core

Goldilocks recommends settings for density functional theory (DFT) calculations and generates Quantum ESPRESSO input files from a crystal structure — single-point SCF, density of states, band structure, relaxation, variable-cell relaxation, and phonons with their density of states and dispersion, at the written geometry or after either relaxation.

Treat the recommended settings as a starting point: review warnings and check convergence for your calculation.

Guides and reference

• First calculation — generate, check, and run an input.
• Python API — use Goldilocks in a script.
• Recommendations — understand the choices and their limits.
• Pseudopotentials — choose a table and understand automatic selection.
• CLI reference — commands and options.
• Scientific conventions — units and numerical definitions.
• Contributing — code layout and development checks.

See the repository README for installation and the interactive Workbench.