new XRD reader

[aalbino2]

I would like to have implemented a new reader.

These two kinds of file are about a 2theta-2theta and rocking-curve measurement.

Ga2O3_013_B_2theta-theta-wide-Thermo.txt Ga2O3_013_B_Rocking004_Thermo.txt

[ka-sarthak]

@aalbino2 @budschi @hampusnasstrom how are we proceeding on this? Given that the readers are to be moved into pynxtools.

[aalbino2]

I would talk about that in the next Area B TF metting, @sanbrock @budschi ?

[aalbino2]

@Pepe-Marquez @hampusnasstrom @sherjeelshabih did you have chance to discuss this reader moving already? If not, let's try to make the point on that. I hope next TF Area B is a spot that fits everyone

[aalbino2]

Forgot to tag @RubelMozumder, also involved in this

[RubelMozumder]

@aalbino2, we can extend the file parsers once a common workflow is part of the main pipeline of xrd measurement.

[aalbino2]

I will talk to @sherjeelshabih next Thursday about that. If we do not experience any slowing down of our developments, installation, and use with inclusion of mandatory requirement of pynxtools within the nomad-measurement plugin, it can be ok for us to go for that.

[aalbino2]

Thanks everyone for today's discussion.

I summarize here what we agreed on and what we still miss to close the MR #92

We will place the reader code in a new separate repo that will not have dependencies neither on nomad nor on pynxtools-xrd. This repo will be imported in nomad-measurements and in pynxtools to be able to parse XRD files.

In this way Area A & B can contribute together to extend the parser of XRD files in this new repo.

The existing repo https://github.com/FAIRmat-NFDI/pynxtools-xrd contains the mapping between the dictionary produced by the XRD reader and the dictionary that will be streamed in the nexus pipeline.

Area A will make use of the dictionary produced by the reader directly, Area B will map this into the nexus dictionary, as Sherjeel already implemented.

What we agreed on is to avoid inter-dependencies between tools so we can pick them and make use and develop them efficiently.

TODOs:

• [x] @ka-sarthak will create a new Pypi package (#99)
• [ ] @sherjeelshabih @hampusnasstrom deal with the get_read_write_functions location in the code. Feel free to open a separate issue if needed and post it here thanks

I think that's it. We need to test the plugin and the nexus converter after everything will be merged