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About vasp_manager

This package serves to automate VASP calculations. VASP input creation is automatic, and so is job submission, queue monitoring, calculation analysis, and storage of the results. Simply rerun the main script and any calculations that are ready for the next type of calculation will be created and submitted.

VaspManager

The main class for handling all calculations is VaspManager, which takes in a list of calculation types and material paths. See the class documentation for more details. By default, results are exported to calculations/results.json.

The bulk moduli analysis is carried out in the backend using the open-source pymatgen software to fit an EOS and elastic constant analysis using custom scripts.

graph TD
  A[VaspManager] --> B(Material 1) --> F[(Results)]
  A[VaspManager] --> C(Material ...) --> F[(Results)]
  A[VaspManager] --> D(Material ...) --> F[(Results)]
  A[VaspManager] --> E(Material N) --> F[(Results)]