<!-- ====================================================================== --> <!-- iffAiiDA User Documentation page --> <!-- Image aiida-v1 --> <!-- ---------------------------------------------------------------------- --> <!-- Document source: https://iffgit.fz-juelich.de/aiida/iffaiida-images --> <!-- Mirror: https://iffmd.fz-juelich.de/RZegQkOSSbq8FkxXjrN_TA# --> <!-- ---------------------------------------------------------------------- --> <!-- ATTENTION! The mirroring is MANUAL for now! So: --> <!-- 1. If you have changed the list of images, update this document source. --> <!-- 2. If you have changed the document source, update the mirror (copy-paste). --> <!-- ---------------------------------------------------------------------- --> <!-- Notes. --> <!-- ====================================================================== --> ###### tags: `iffAiiDA`, `documentation`, `Jupyter`, `IT`, `Scientific IT Systems` [Up <i class="fa fa-arrow-up"></i> iffAiiDA User Documentation](https://iffmd.fz-juelich.de/QWgd6th7TrCKxd3PDgx2uQ#) # iffAiiDA image aiida-v1 ## Description Legacy image for people with AiiDA v1 data. Gives you [AiiDA](https://aiida.readthedocs.io) version 1. Contains the plugins [aiida-fleur](https://aiida-fleur.readthedocs.io), [aiida-kkr](https://aiida-kkr.readthedocs.io), [masci-tools](https://masci-tools.readthedocs.io) in their latest (AiiDA v1) versions. Image maintainer: Ingo Meyer. Email i dot meyer at fz-juelich.de. ## Installed packages Ubuntu packages (OS / system). †0. - curl - emacs-nox - git - nano - nodejs - postgresql - python3 - rabbitmqserver - rsync - screen - vim - wget Python packages. Packages labeled with †0 are explicitly installed by `iffaiida_base` image. - 1) General Python (best-of-python) - Plotting & Visualization - [matplotlib](https://github.com/matplotlib/matplotlib). De facto standard Python plotting library. - [plotly](https://github.com/plotly/plotly.py). Interactive plots. - [seaborn](https://github.com/mwaskom/seaborn). Better defaults for matplotlib. - Data Validation - [jsonschema](https://github.com/python-jsonschema/jsonschema). \"An implementation of the JSON Schema specification for Python\". - 2) General Python Code Development (best-of-python-dev) - Logging - [tqdm](https://github.com/tqdm/tqdm). \"A Fast, Extensible Progress Bar for Python and CLI\". - 3) General Jupyter (best-of-jupyter) - Interactive Widgets & Visualization - [ase-notebook](https://github.com/chrisjsewell/ase-notebook). Jupyter viewer for `ase` atomic structures. Used by `aiida-kkr` for `aiida-core` versions \< 2.x. - [bqplot](https://github.com/bqplot/bqplot). Simple interactive 2D plotting in Jupyter. - [ipywidgets](https://github.com/jupyter-widgets/ipywidgets). \"Interactive Widgets for the Jupyter Notebook\". - [nglview](https://github.com/nglviewer/nglview). \"Jupyter widget to interactively view molecular structures and trajectories\". - [pythreejs](https://github.com/jupyter-widgets/pythreejs). \"A Jupyter - Three.js bridge\". - JupyterLab Extensions - [nodejs](https://nodejs.org). [Base dependency](https://jupyterlab.readthedocs.io/en/stable/user/extensions.html) for installing some JupyterLab extensions. - Notebook Sharing & Conversion - [nbconvert](https://github.com/jupyter/nbconvert). \"Jupyter Notebook Conversion\". - Notebook Tools - [nbformat](https://nbformat.readthedocs.io/en/latest/). Export notebooks to other formats. - 4) General Scientific Programming (best-of-scientific-programming) - Computational geometry - [pyhull](https://github.com/materialsvirtuallab/pyhull). \"For the computation of the convex hull, Delaunay triangulation and Voronoi diagram.\" - 5) General Machine Learning (best-of-ml-python) - Image Data - [pillow](https://github.com/python-pillow/Pillow). \"The friendly PIL fork (Python Imaging Library)\". - 6) General Atomistic Simulation (best-of-atomistic-simulation) - Crystallography - [spglib](https://spglib.github.io/spglib/). \"Spglib is a library for finding and handling crystal symmetries\". - Data Containers - [pycifrw](https://pypi.org/project/PyCifRW/). \"Python library for interacting with Crystallographic Information Framework (CIF) files.\" - Electronic Structure - Materials - [aiida-fleur/develop](https://github.com/JuDFTteam/aiida-fleur). AiiDA plugin for FLEUR DFT code. †0 - [aiida-iffdata](https://iffgit.fz-juelich.de/aiida/aiida_nodes), aka `iffdata`.. Note: The is the CLI tool for loading iff AiiDA data nodes for iffaiida images. Not to be confused with the RDM CLI tool [iffdata](https://iffgit.fz-juelich.de/wortmann/iffdata). - [aiida-kkr/develop](https://github.com/JuDFTteam/aiida-kkr/tree/develop). AiiDA plugin for JuKKR DFT codes. †0. - [judft\_tutorials](https://github.com/JuDFTteam/judft_tutorials). JuDFTteam tutorials. - [masci-tools/develop](https://github.com/JuDFTteam/masci-tools). Base Python layer above the JuDFTteam simulation codes. - [pymatgen](https://github.com/materialsproject/pymatgen). \"Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes.\" - General Tools - [ase](https://wiki.fysik.dtu.dk/ase). \"The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations.\" - [mendeleev](https://github.com/lmmentel/mendeleev). Periodic table of elements for Python. - Scientific Workflows - [aiida-core](https://github.com/aiidateam/aiida-core), aka `aiida`. AiiDA workflow engine. †0. - Unsorted - [pandocfilters](https://github.com/jgm/pandocfilters). \"A python module for writing pandoc filters\". Legend. - †0. These packages are explicitly installed in the super image `iffaiida_base`.