abacustest-models

What problem does it solve?

It eliminates the guesswork of setting up ABACUS material-property workflows by automatically routing users to the correct ABACUS model (EOS, band structure, DOS/PDOS, elastic constants, work function, vacancy formation, supercells, vibration analysis, and VASP→ABACUS conversion) with the right preparation and post-processing steps.

Core Features & Use Cases

• Model routing hub: Selects the appropriate ABACUS model workflow based on your target property and guides you to the corresponding documentation in references.
• Workflow orchestration: Supports both end-to-end prepare→submit→post workflows (where available) and direct-run utilities (where supported), so you can minimize manual setup.
• Reference-driven execution: Loads model-specific detailed guidance on demand from the references directory for each model type.

Use when you want to calculate material properties with ABACUS and need convenient, reliable pre/post-processing rather than manually configuring each calculation workflow.

Quick Start

Tell the router what you want to compute (for example, “calculate EOS for Fe”), then follow the referenced EOS workflow steps and run the prepare/post commands for the appropriate job directories.