Implement more normalizers from the old infrastructure
There is lots of normalizer functionality in the old infrastructure and we ought to use it.
-
have a look and assess what is there
Suggestion: focus on 'springer', 'prototypes', and 'bandstructure'
Normalizer | Description | Utility (1-5) | Effort (1-5) | Language | Comment |
---|---|---|---|---|---|
system | formulas, symmetry, system type | 0, already in nomad@FAIRDI | - | python | |
prototypes | scala wrapper (~100 lines). two python engines, one for AFLOW | currently needed by FHI team, esp. 'aflow prototypes', 'material names' | |||
springer | Reads wykoff, springer id, ... from springer db. Uses elements and spacegroup to identify materials. | 4 | 2 | mostly python | springer is a superb "curated" database |
band-structure | classification on the basis of known prototypes | 5 | 4 | scala wrapper (~ 200 lines). Python engine (~200 lines) | |
------ | ------ | ------ | ------ | ------ | ------ |
fhi-aims-basis | obsolete code; functionality ~ parser | probably obsolete | |||
repo | empty directory; perhaps a placeholder | ||||
repo-tags | OBSOLETE "Submodule for classification"(?) | ||||
stats | adds statistics for the whole archive | ||||
symmetry | adds symmetry information for crystalline systems: wyckoff, space group, cell, ... | 5 | 3 | scala wrapper (~150 lines). Pyhton engine | Seems redundant wrt 'system' |
system-type | simple classification of parsed NOMAD structures based purely on geometry | 5 | 3 | 'system-type' wrapper almost = 'symmetry' wrapper. Engine: python | |
upload-info | Uploads information of the normalization operation | 5 | 3 | single scala script (~120lines) |