An interface to the MaX flagship code SIESTA for AiiDA is implemented within the aiida-siesta package, available at PyPI. The latest release implements:
- Support of total energies, forces, stresses, bands, spin polarization.
- Geometry relaxations (including variable cell).
- Basic mechanism for error reporting and automatic restarts.
The package contains workflows for band structure generation and simulation of STM images built on core AiiDA framework functionality. It fully supports the native *.psf pseudopotential format for SIESTA, with reserved extensibility for upcoming standards like PSML.
Provenance graph of a STM-imaging workflow performed with the aiida-siesta plugin
