We are pleased to announce the release of AiiDA-VASP 5.0.0, a major version update that brings some enhancements to the user experience, workflow capabilities, and command-line interface. New aiida-vasp Command Line Interface Complete CLI restructure: Replaced verdi data vasp.potcar and verdi data vasp.tools commands with a dedicated aiida-vasp top-level command Enhanced user experience: More intuitive and organized command structure for VASP-specific operations Quick launch capability: New aiida-vasp launch command for rapid calculation setup with protocol support New aiida-vasp import command for importing existing VASP calculations Enhanced Protocol System with InputGenerator Classes New InputGenerator architecture: Modern system for protocol-based workflow generation: VaspInputGenerator - Standard VASP calculations VaspRelaxInputGenerator - Relaxation workflows VaspBandsInputGenerator - Band structure workflows VaspConvergenceInputGenerator - Convergence testing workflows VaspHybridBandsInputGenerator - Hybrid functional band structure workflows Custom protocols can be placed in ~/.aiida-vasp/protocols/ sub-folders. For example, passing protocol=balanced@my-protocol for VaspWorkChain.get_builder_from_protocol will load ~/.aiida-vasp/protocols/vasp/my-protocol.yaml. Each workflow has its own get_builder_from_protocol function which returns a ProcessBuilder populated with pre-define inputs. Deprecated: BuilderUpdater classes in common/builder_updater.py (now deprecated in favor of InputGenerator) Changed CLI Migration: verdi data vasp.potcar → ·aiida-vasp potcar` verdi data vasp.tools → aiida-vasp tools Documentation architecture: Reorganized documentation structure for improved navigation Fixed POTCAR mapping: Fixed incorrect POTCAR symbol mapping when importing VASP POTCAR datasets Affects certain PBE, LDA releases without hash identifiers Recommendation: Use aiida-vasp potcar integrity to check existing families Workflow input generation migration The new InputGenerator system provides enhanced capabilities for protocol-based workflow setup: from aiida_vasp.protocols.generator import VaspInputGenerator from aiida import orm from ase.build import bulk # Use InputGenerator for post-generation updates generator = VaspInputGenerator() generator.get_builder(protocol='balanced', code='vasp@localhost', structure=orm.StructureData(ase=bulk('Si', 'diamond', 5.4))) generator.set_incar(encut=520, ismear=0).set_options(resources={'num_machines': 2}) Note: The builder updater classes in src/aiida_vasp/common/builder_updater.py are deprecated and should be replaced with the new InputGenerator classes. 🔗 Useful Links Documentation: https://aiida-vasp-plugin.readthedocs.io/ Source Code: https://github.com/aiida-vasp/aiida-vasp Issues: https://github.com/aiida-vasp/aiida-vasp/issues