GitLab

Lauri Himanen authored Oct 29, 2020 and Markus Scheidgen committed Oct 29, 2020

Added infrastructure config for materials index, added initial function for pushing calculation info to that index.

Fixed issues with missing referenced sections in partial archive. Fixed missing non run content in quantities search metadata.

Added support for non user authors, external dbs. Added an eels crawler and updated converter. #404 #404 #330

Fixed issues in metainfo converting arrays to scalar values even if shape was set. Simplified the HOMO detection in DOSNormalizer.

Removed section_k_band normalized, as it can be simply constructucted from section_k_band with a shift stored in energy_reference_highest_occupied. Made section_encyclopedia to store references into the band structure instead of constructing own copy.

Refactored the setup.py. Using compiled arguments from deps, layers of extras. Some import refactoring to make the extra layers work.