v0.1_alpha

aiida-qp2 v0.1_alpha Release Notes

This is the alpha release of the Quantum Package plugin for AiiDA.

Highlights

The aiida-qp2 plugin currently allows to:

1. create a new EZFIO database from the AiiDA-native StructureData instance (for example, StructureData can be created from the .xyz file) using a dictionary of parameters for the qp create_ezfio execution (see examples/example_02.py script);
2. perform SCF, FCI of any other type of QP-native calculation based on the existing EZFIO database. The EZFIO input database should be specified using one of the following strategies:

• as ezfio key-value pair (with the value corresponding to the RemoteData instance) in the inputs dictionary (see examples/example_02.py script);
• as ezfio_name key-value pair (with the value corresponding to the str instance containing name of the EZFIO database without the .tar.gz postfix) in the parameters dictionary (see examples/example_01.py script).