Originally developed for atomistic simulation in computational materials science, pyiron is more recently used as general purpose workflow manager for high performance computing (HPC) infrastructures. The core features of pyiron are (1) the data storage interface based on the hierarchical data format (HDF5), (2) support for python codes as well as codes written in other programming languages like C, C++ and Fortran and finally (3) advanced utility like map-reduce to efficiently prototype and upscale complex simulation protocols.

Execution Environment

  • Resource Managers

  • slurm
  • lsf
  • moab
  • sge
  • torque
  • Transfer Protocols

  • SSH


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