dft-workflow-orchestrator

Design, scaffold, execute, monitor, validate, and report reproducible atomistic-to-continuum materials simulations. Use for DFT or first-principles work with VASP, Quantum ESPRESSO, CP2K, GPAW, or related engines; ab initio molecular dynamics and enhanced sampling; machine-learning interatomic potentials or ML force fields including pretrained inference, fine-tuning, active learning, and production MD;…