Nomad entry point and raman app #22
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added 16 commits
December 10, 2024 14:37
…file parser, adjustments for nomad element detection
lukaspie
reviewed
Dec 19, 2024
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consider adding an entrypoints.py file as in the other pynxtools plugins and moving this code there, see https://github.com/FAIRmat-NFDI/pynxtools-ellips/tree/main/src/pynxtools_ellips/nomad
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in short: renaming init.py to entrypoints.py?
Or do I miss something specific?
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You need to have both, but just to be in line with the other plugins, the entrypoint definition should be done in entrypoints.py.
__init__.py is anyway needed, for the packaging
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This adds an entrypoint for pynxtools-raman in NOMAD via the Raman App:
The data used for this comes from the Raman Open Database. An example histogram was added to filter for the unit cell volume:
Though, currently the "amount of nexus concept search depth for the quantities" is limited, and hence the interesting parameters such as incident wavelength or incident power density currently cant be used.
EDIT1: Seen that I based this branch ontop of another branch and not the main branch. Could be fine, if the other one is merged first? Or shall I remove all other things here?