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* include description of the new `pyiron/mpie_cmti` image. 
* add links to the images on docker hub.
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jan-janssen authored Feb 13, 2024
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Here, you find the necessary files for building various pyiron docker images. All of these images can be pulled from [docker-hub](https://hub.docker.com/u/pyiron). We provide following flavors based on the main pyiron modules:

| Image Name | Derived From | Additional Dependencies | Pull Command |
|--------------------------|-----------------------|-------------------------|--------------|
| pyiron/base | jupyter/base-notebook | [pyiron_base](https://anaconda.org/conda-forge/pyiron_base) | `docker pull pyiron/base` |
| pyiron/md | pyiron/base | [LAMMPS](https://anaconda.org/conda-forge/lammps), [pyiron](https://anaconda.org/conda-forge/pyiron), [NGLview](https://anaconda.org/conda-forge/nglview) | `docker pull pyiron/md` |
| pyiron/pyiron | pyiron/md | [SPHInX](https://anaconda.org/conda-forge/sphinxdft), [GPAW](https://anaconda.org/conda-forge/gpaw) | `docker pull pyiron/pyiron` |
| pyiron/experimental | pyiron/base | [TEMMETA](https://anaconda.org/conda-forge/temmeta), [pyprismatic](https://anaconda.org/conda-forge/pyprismatic), [match-series](https://anaconda.org/conda-forge/match-series), [pyxem](https://anaconda.org/conda-forge/pyxem), [pystem](https://anaconda.org/conda-forge/pystem) | `docker pull pyiron/experimental` |
| pyiron/continuum | pyiron/md | [damask](https://anaconda.org/conda-forge/damask), [sqsgenerator](https://anaconda.org/conda-forge/sqsgenerator), [fenics](https://anaconda.org/conda-forge/fenics) | `docker pull pyiron/continuum` |
| pyiron/potentialworkshop | pyiron/pyiron | [atomicrex](https://anaconda.org/conda-forge/atomicrex), [calphy](https://anaconda.org/conda-forge/calphy), [pyiron_contrib](https://anaconda.org/conda-forge/pyiron_contrib), [pyiron_gpl](https://anaconda.org/conda-forge/pyiron_gpl), [python-ace](https://anaconda.org/conda-forge/python-ace), [runner](https://anaconda.org/conda-forge/runner) | `docker pull pyiron/potentialworkshop` |
| Image Name | Derived From | Additional Dependencies | Pull Command |
|-------------------------------------------------------------------------------|-----------------------|-------------------------|--------------|
| [pyiron/base](https://hub.docker.com/r/pyiron/base) | jupyter/base-notebook | [pyiron_base](https://anaconda.org/conda-forge/pyiron_base) | `docker pull pyiron/base` |
| [pyiron/md](https://hub.docker.com/r/pyiron/md) | pyiron/base | [LAMMPS](https://anaconda.org/conda-forge/lammps), [pyiron](https://anaconda.org/conda-forge/pyiron), [NGLview](https://anaconda.org/conda-forge/nglview) | `docker pull pyiron/md` |
| [pyiron/pyiron](https://hub.docker.com/r/pyiron/pyiron) | pyiron/md | [SPHInX](https://anaconda.org/conda-forge/sphinxdft), [GPAW](https://anaconda.org/conda-forge/gpaw) | `docker pull pyiron/pyiron` |
| [pyiron/experimental](https://hub.docker.com/r/pyiron/experimental) | pyiron/base | [TEMMETA](https://anaconda.org/conda-forge/temmeta), [pyprismatic](https://anaconda.org/conda-forge/pyprismatic), [match-series](https://anaconda.org/conda-forge/match-series), [pyxem](https://anaconda.org/conda-forge/pyxem), [pystem](https://anaconda.org/conda-forge/pystem) | `docker pull pyiron/experimental` |
| [pyiron/continuum](https://hub.docker.com/r/pyiron/continuum) | pyiron/md | [damask](https://anaconda.org/conda-forge/damask), [sqsgenerator](https://anaconda.org/conda-forge/sqsgenerator), [fenics](https://anaconda.org/conda-forge/fenics) | `docker pull pyiron/continuum` |
| [pyiron/potentialworkshop](https://hub.docker.com/r/pyiron/potentialworkshop) | pyiron/pyiron | [atomicrex](https://anaconda.org/conda-forge/atomicrex), [calphy](https://anaconda.org/conda-forge/calphy), [pyiron_contrib](https://anaconda.org/conda-forge/pyiron_contrib), [pyiron_gpl](https://anaconda.org/conda-forge/pyiron_gpl), [python-ace](https://anaconda.org/conda-forge/python-ace), [runner](https://anaconda.org/conda-forge/runner) | `docker pull pyiron/potentialworkshop` |
| [pyiron/mpie_cmti](https://hub.docker.com/r/pyiron/mpie_cmti) | pyiron/pyiron | [atomicrex](https://anaconda.org/conda-forge/atomicrex), [calphy](https://anaconda.org/conda-forge/calphy), [fitsnap](https://anaconda.org/conda-forge/fitsnap3), [pyiron_contrib](https://anaconda.org/conda-forge/pyiron_contrib), [pyiron_gpl](https://anaconda.org/conda-forge/pyiron_gpl), [pyiron_gui](https://anaconda.org/conda-forge/pyiron_gui), [pyiron_workflow](https://anaconda.org/conda-forge/pyiron_workflow), [python-ace](https://anaconda.org/conda-forge/python-ace), [pytorch](https://anaconda.org/conda-forge/pytorch), [runner](https://anaconda.org/conda-forge/runner), [tensorflow](https://anaconda.org/conda-forge/tensorflow) | `docker pull pyiron/mpie_cmti` |

By deriving the images from each other the size of [Docker layers](https://docs.docker.com/build/guide/layers/) is reduced to a minimum. The images also include some example notebooks to get you started.

## Execute Docker Container
# Execute Docker Container

Running one of these container and spawning a Jupyter server from within will provide you with a ready-to-start environment for using pyiron.
If you like a simple Jupyter notebook, run
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