mat-dft-vasp

What problem does it solve?

It streamlines density functional theory (DFT) work by preparing consistent VASP input sets from structures and then extracting standardized physical outputs from completed VASP runs.

Core Features & Use Cases

• VASP Input Generation: Creates INCAR, KPOINTS, POSCAR, and POTCAR files from a single structure file or from directories of structures using selectable VASP presets and calculation types.
• Result Parsing to Structured Data: Parses vasprun.xml (and supplements with OUTCAR) to extract final energies, forces, stress, and geometries, producing JSON-ready output suitable for downstream automation.
• Use Case: Generate relaxation inputs for a batch of CIF/XYZ/POSCAR structures, run VASP externally (local or HPC), and then convert all resulting directories into a unified parsed JSON dataset for analysis or ML model training pipelines.

Quick Start

Use the VASP input generator to create inputs for a structure by running the prepare_vasp_inputs.py script in the base-agent environment with your structure path, an output directory, and a preset/calculation type.