Current state:

Short description: AiiDA-Defects is a plugin for the AiiDA computational materials science framework, and provides tools and automated workflows for the study of defects in materials.

How to install: pip install aiida-defects

Source code: Go to the source code repository

Author(s): The AiiDA-Defects developers

How to use from python: import aiida_defects

Most recent version: 1.0.1

Compatibility:

Plugins provided by the package

Data 1 Workflows 7

Data node types (aiida.data)

• defects.array.stability
  class aiida_defects.data.data:StabilityData

WorkChains and work functions (aiida.workflows)

• defects.formation_energy.chemical_potential
  class aiida_defects.formation_energy.chemical_potential.chemical_potential:ChemicalPotentialWorkchain
• defects.formation_energy.corrections.gaussian_countercharge
  class aiida_defects.formation_energy.corrections.gaussian_countercharge.gaussian_countercharge:GaussianCounterChargeWorkchain
• defects.formation_energy.corrections.gaussian_countercharge.model_potential
  class aiida_defects.formation_energy.corrections.gaussian_countercharge.model_potential.model_potential:ModelPotentialWorkchain
• defects.formation_energy.corrections.point_countercharge
  class aiida_defects.formation_energy.corrections.point_countercharge.point_countercharge:PointCounterChargeWorkchain
• defects.formation_energy.potential_alignment
  class aiida_defects.formation_energy.potential_alignment.potential_alignment:PotentialAlignmentWorkchain
• defects.formation_energy.qe
  class aiida_defects.formation_energy.formation_energy_qe:FormationEnergyWorkchainQE
• defects.formation_energy.siesta
  class aiida_defects.formation_energy.formation_energy_siesta:FormatonEnergyWorkchainSiesta