Encyclopedia structure related processing
The old structure related preprocessing from NOMAD-coe needs to transferred into NOMAD-fair in the form of a normalizer.
During this transfer all the old functionality should be preserved. The coe-version supports the following system types: bulk, 2D and 1D. The stored structural information for them is mostly similar. the main difference is that bulk structures have additional symmetry related data.
During the transfer the code will be updated to follow the style guidelines for nomad-FAIR. Also attention is paid towards the performance of the processing: numpy vectorization should be used wherever possible and heavy duplicate calculations should be removed.
An extensive test suite is available in the old codebase, and most of it will be transferred to the regression tests of nomad-FAIR.
The Encyclopedia-related information will for now be stored in a separate section. The new metainfo will follow the "data description"-system that existed for the old version.
The old system also processes method-specific information (basis set type, basis set settings, etc.). A separate issue will be created for transferring it into the new codebase.