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aiida-defects

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.

status beta AiiDA >=2.0,<3

General information

Install pip install aiida-defects
Source code https://github.com/epfl-theos/aiida-defects
Documentation No documentation provided by the package author.
Author(s) The AiiDA-Defects developers
Python import import aiida_defects
Latest version 1.0.1
Released 2023-03-29

Registry checks

All checks passed

Plugins provided

Data 1 Workflows 7

Entry points

Data node types aiida.data

  • defects.array.stability

    aiida_defects.data.data:StabilityData
WorkChains and work functions aiida.workflows

  • defects.formation_energy.chemical_potential

    aiida_defects.formation_energy.chemical_potential.chemical_potential:ChemicalPotentialWorkchain

  • defects.formation_energy.corrections.gaussian_countercharge

    aiida_defects.formation_energy.corrections.gaussian_countercharge.gaussian_countercharge:GaussianCounterChargeWorkchain

  • defects.formation_energy.corrections.gaussian_countercharge.model_potential

    aiida_defects.formation_energy.corrections.gaussian_countercharge.model_potential.model_potential:ModelPotentialWorkchain

  • defects.formation_energy.corrections.point_countercharge

    aiida_defects.formation_energy.corrections.point_countercharge.point_countercharge:PointCounterChargeWorkchain

  • defects.formation_energy.potential_alignment

    aiida_defects.formation_energy.potential_alignment.potential_alignment:PotentialAlignmentWorkchain

  • defects.formation_energy.qe

    aiida_defects.formation_energy.formation_energy_qe:FormationEnergyWorkchainQE

  • defects.formation_energy.siesta

    aiida_defects.formation_energy.formation_energy_siesta:FormatonEnergyWorkchainSiesta