abacustest-extract-dft-results

You can batch extract DFT calculation results by running the abacustest collectdata command, which parses ABACUS, VASP, or Quantum ESPRESSO directories and exports energy, force, and stress metrics into a structured JSON file.

Automating SCF convergence and energy metric collection is best handled by batch post-processing scripts that parse calculation directories directly, consolidating multiple job outputs into a single machine-readable JSON report for downstream analysis.

Yes, DFT result extraction supports Quantum ESPRESSO along with ABACUS and VASP, requiring you to select the specific DFT engine type to ensure robust handling of output format variations and reliable metric extraction.

Yes, you can choose specific DFT metrics like band and magnetic properties for extraction by configuring a custom metric list via command-line options, ensuring only the desired run attributes are exported into the JSON file.

Using a dedicated extraction tool instead of manually parsing VASP or QE files prevents errors from output format variations and edge cases, providing reliable and comparable DFT results across many calculation folders.

You can extract timing, relaxation convergence flags, stress, and many additional run attributes from ABACUS calculation directories, consolidating these DFT metrics into a structured JSON report for downstream analysis.