Description
The pyiron IDE combines (1) interfaces to scientific simulation codes, written in Fortran, C or C++, with (2) high performance computing job schedulers and (3) efficient data storage. This combination enables scientists to up-scale their simulation protocols for the execution on the world’s largest supercomputers. At the same time, all this functionality is integrated in the Jupyterlab environment to simplify the rapid-prototyping of simulation protocols and increase their reproducibility. While the pyiron IDE was initially developed for computational materials science, it has since been extended into a general framework for the development of scientific workflows.