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Add support for H5MD files #49

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JFRudzinski opened this issue Jun 14, 2023 · 1 comment · Fixed by #71
Closed

Add support for H5MD files #49

JFRudzinski opened this issue Jun 14, 2023 · 1 comment · Fixed by #71
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@JFRudzinski
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Add new atomistic parser for H5MD file/schema

@JFRudzinski JFRudzinski self-assigned this Jun 14, 2023
@JFRudzinski
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@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.

@JFRudzinski JFRudzinski linked a pull request Oct 23, 2023 that will close this issue
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