Structured data mining of the materials cloud archive.
Currently we show 4 stats on the main page:
- Number crystal structures
- structures with assoiciated DFT SCF calcualtions (seems unclear)
- data and calculation nodes in the explore section
- reproducible calculations in the explore section
This repository is designed to not take 500 hours on recalculation and thus the scripts reads from the cache files i.e RESULTS-CACHE.YAML...
NOTE: THE ARCHIVE CURRENTLY RELIES ON A WIP FEATURE IN AIIDA - #PR7433. The installed aiida-core is from this commit: #372ae45 ...
To recalculate the Explore section parts you need to update the EXPLORE-LINKS.YAML with new explore entries (the structure matches that seen in mc-frontend for simplicity.)
entries:
- title: mc3d-pbe-v1:
doi:
- id: DOI ID (partial or http link to the archive)
type: !! UNUSED FIELD.
description: !! UNUSUED FIELD
Once done updating the yaml run the script ./mine-explore-sections.py, this will check if the results exist in EXPLORE-RESULTS-CACHE.YAML, if so it will skip them, otherwise it will pull the archive (potentially very big) and then perform an aiida query to determine the number of structures.