psi-qe-input-validator

What problem does it solve?

Validate Quantum Espresso input files against the canonical variable definitions to catch syntactic mistakes, wrong namelist placements, type mismatches, invalid enumerated options, and common physics omissions before running expensive calculations.

Core Features & Use Cases

• Auto-detects the target executable from namelist presence (pw, pp, dos, bands, projwfc, ph, pw2wannier90) and selects the corresponding bundled QE 7.5 reference JSON.
• Validates namelists, variables, types, and enumerated options; reports unknown variables, wrong namelist placements, type mismatches, and invalid options with suggestions and close-name matches.
• Supports regenerating reference JSON by parsing QE INPUT_*.def files from a provided QE source tree, performs semantic checks (e.g., ecutrho vs ecutwfc, nat/ntyp consistency, required namelists for calculation types), and offers physics-aware suggestions (magnetism, smearing, SOC, DFT+U).
• Produces structured JSON output suitable for automated tooling and human-readable summaries for interactive debugging.

Quick Start

Validate my pw.in and return a JSON report listing all errors, warnings, semantic issues, and physics-aware suggestions.