The materials science IDE | pyiron

From rapid prototyping to high performance computing in material science
The pyiron IDE is built on top of an abstract class of Python objects, which can be combined like building blocks.
So switching from density functional theory (VASP, SPHInX) to interatomic potentials (LAMMPS) is as easy as changing a variable.
To up-scale the interactive calculation to HPC pyiron implements the server object. This enables studying trends e.g. in the periodic table.
The resulting large datasets can be quickly analyzed using the map-reduce pattern: The pyironTable object aggregates the results in a single pandas Dataframe.
New simulation codes can be added easily to the pyiron IDE either by using the Python bindings (see example below) or by defining a write_input and a collect_output function to parse the input and output files of the executable.
Integrating Workflows With Knowledge Graphs
pyiron Tutorial at NFDI-Matwerk Summer School
pysqa published in Journal of Open Source Software
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