[Enhancement] Support more continuum-scale codes

pyiron / pyiron_continuum

pyiron_continuum - additional modules for the pyiron IDE supporting continuum scale simulations and workflows

BSD 3-Clause "New" or "Revised" License

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[Enhancement] Support more continuum-scale codes #271

Open mbruns91 opened 3 months ago

mbruns91 commented 3 months ago

In our latest infrastruture meeting, we had a broad discussion on this module. Among many other things, we also discussed the integration of more codes, mainly resulting from requirements coming from MatWerk's IUC07.

This includes on one side a FEM code. This is an issue on its own and is discussed in #268 . On the other side, this also includes a integration of tools for microstructure generation and spatio-temporal description. Therefor, we plan to integrate

kanapy, synthetic microstructures from statistics on experimental data
openphase (academic) phase-field code. can be used for grain front tracking, phase transformations and alike. There should already be some work on this. What is the state here?

samwaseda commented 3 months ago

OpenPhase is already on anaconda (https://anaconda.org/conda-forge/openphase), but as far as I remember it has to be compiled. I'm not sure how useful it is in this regard.

mbruns91 commented 3 months ago

@hickel pointed out, that in the framework of a PMD project (iBain, if I'm remembering correctly), a co-worker from openphase already did quite some work here.

I'm member of a MatWerk IUC related to this. When the time has come, I will see what the current state is and update this issue accordingly!

samwaseda commented 2 months ago

Tomorrow at 2pm I'll have a meeting with them in Bochum to make a python binder for OpenPhase and hopefully there'll be a functional conda version afterwards.

mbruns91 commented 2 months ago

How did the meeting go, @samwaseda , any update?

samwaseda commented 2 months ago

There were a lot of detailed discussions, but the most important thing is that they are going to release the python binder within a week or so. Then we can include the interface in pyiron.