You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
@ladinesa Here is the parser that I am working on for custom/general uploading of MD data.
The idea is to build from the H5MD schema---a very simple schema for organizing MD data within an hdf5 file proposed already several years ago.
This schema is insufficient for building a parser in NOMAD, but I have now extended it to be slightly more specific and slightly more compatible with NOMAD. I still need to write docs for this extended schema.
In the end, you can view this approach as half-way in between the traditional parsing of simulation output files, and directly writing your data into the NOMAD schema. It provides a more accessible way for users to upload custom calculations and parameters.
Probably it would be good to sit together and discuss this a bit more so I can explain the reasoning/strategy behind this.
Add new atomistic parser for H5MD file/schema
The text was updated successfully, but these errors were encountered: