Parsing structure files to results.material
We currently have the base section ELNWithStructureFile
, which does not work for the MOFs and depends on creating a system within run
. We need to address this issue to use this in a normalize
function in several sections, including the nomad-mof plugin.
After discussing with @himanel1 we propose the following:
-
Function load_structure_file
inatomutils.py
. This function loads any structure file and creates a NOMADSystem
. Code can be recycled from the currentELNWithStructureFile
normalizer. -
Function create_topology_porosity
intonomad.normalizing.porosity
that creates a topology porosity section from a NOMAD system. -
Use these functions in a section of the nomad-mof plugin schema.