How-To Guides

Step-by-step guides for common tasks and workflows with aiida-atomistic.

• Creating and Modifying Structures

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  Create StructureData from scratch, from ASE/pymatgen, or from files. Modify structures using the mutable StructureBuilder.

  Creation & Mutation

• Magnetic Structures

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  Define collinear and non-collinear magnetic moments on sites.

  Magnetic Structures

• Hubbard Properties

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  Set up DFT+U Hubbard parameters on atomic sites.

  Hubbard Properties

• Kinds

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  Understand and work with site kinds for distinguishing inequivalent atoms.

  Kinds

• Define Custom Properties

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  Extend StructureData with your own per-site or global properties.

  Define Custom Properties

• Querying Structures

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  Query stored structures in the AiiDA database by their properties.

  Querying Structures