aiida-vasp/aiida-vasp: v5.0.0 release

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