major improvements

Important changes:

• use aiida-core==1.0.0a4 prerelease
• added KKRimp workflows
• added eos workflow
• added plot_kkr
• aiida-kkr now returns exit codes
• fixed dependencies and improvements to auto deploy to pypi

upgrade to aiida-core v1.0

Important changes:

• use new workflow engine (aiida-core v1.0)
• working version of KKRimp calculation
• non-aiida dependent functions (parser functions etc) replaced by masci-tools dependency

Broken:

• calculation importer due to changes in aiida-core (e.g. see aiidateam/aiida-core#1892)

include Jij extraction

Important changes:

• add JIJRAD, JIJRADXY, JIJSITEI and JIJSITEJ to kkrparams to be able to write Jij input
• fix KKRimporter for Jij mode

aiida-KKR with KKRimp plugin

Important changes:

• better documentation
• first working version of KKRimp plugin
• VCA functionality in KKRcode plugin
• qdos option for bandstructures in KKRcode plugin

First release of AiiDA-KKR

This release includes:

1. AiiDA plugin for the voronoi construction of space-filling, atom centered cells.
2. AiiDA plugin for the Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces (kkr)
3. It comes with an kkrimporter calculation importer
4. Some first basic workchains.

For information on the KKR-code see: www.judft.de