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@pyiron

pyiron

pyiron - an integrated development environment (IDE) for materials science.

Hi there 👋

pyiron is an integrated development environment (IDE) for materials science. It consists of the following modules:

  • pyiron - A meta package which seamlessly loads all the pyiron plugins.
  • pyiron_base - A package for the core compotents e.g. the job management, data storage and resource management.
  • pyiron_atomistics - A interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.
  • pyiron_contrib - A package to collect contributions from the pyiron community.
  • pyiron_gpl - A package for all interfaces which require a GPL license in contrast to the BSD license used by all other pyiron packages.
  • pyiron_continuum - A package to extent pyiron to the contiuum scale.
  • pyiron_experimental - A package to apply pyiron for the post-processing of experimental measurements.
  • pyiron_gui - A graphical user interface for pyiron based on ipywidgets.

When using pyiron for scientific publications please cite:

  @article{pyiron-paper,
    title = {pyiron: An integrated development environment for computational materials science},
    journal = {Computational Materials Science},
    volume = {163},
    pages = {24 - 36},
    year = {2019},
    issn = {0927-0256},
    doi = {https://doi.org/10.1016/j.commatsci.2018.07.043},
    url = {http://www.sciencedirect.com/science/article/pii/S0927025618304786},
    author = {Jan Janssen and Sudarsan Surendralal and Yury Lysogorskiy and Mira Todorova and Tilmann Hickel and Ralf Drautz and Jörg Neugebauer},
    keywords = {Modelling workflow, Integrated development environment, Complex simulation protocols},
  }

Pinned

  1. pyiron Public

    pyiron - an integrated development environment (IDE) for computational materials science.

    Jupyter Notebook 257 41

  2. pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

    Python 22 10

  3. pylammpsmpi Public

    Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or an Jupyter notebook

    Python 19 3

  4. pyiron_base Public

    Core components of the pyiron integrated development environment (IDE) for computational materials science

    Python 13 11

  5. Forked from lfzhu-phys/Melting

    A fully automated approach to determine the melting temperature of crystalline materials

    Jupyter Notebook 10 10

  6. User developments to extend and modify core pyiron functionality

    Python 6 7

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