Welcome to the AiiDA-FLEUR’s documentation!

_images/fleur.png
_images/MAX-orizz.eps
_images/AiiDA_transparent_logo.png

The aiida-fleur python package enables the use of the all-electron Density functional theory (DFT) code Fleur (http://www.flapw.de) with the AiiDA framework (http://www.aiida.net). This enables Many-task/High-throuput electronic structure simulations with an all-electron DFT code. The package contains plugins for the FLEUR code, inputgenerator and a datastructure. Further it contains basic workflows and utility. It is open source under the MIT license and is available under (https://github.com/broeder-j/aiida-fleur). The package is developed within the MaX EU Center of Excellence (www.max-center.eu) at Forschungszentrum Jülich GmbH (http://www.fz-juelich.de/pgi/pgi-1/DE/Home/home_node.html), (IAS-1/PGI-1), Germany. Check out the AiiDA registry to find out more about what other packages for AiiDA exists, that might be helpful for you. Further the aiida-fleur package contains AiiDA dependend tools around the workflows and plugins. All tools independend on aiida-core are moved to the masci-tools repository.

If you use this package please cite:

Features, Illustrations, Usage examples:

Example 1, Full Provenance tracking trough AiiDA:

AiiDA graph visualization of a small database containing about 130 000 nodes from Fleur calculations. (Visualized with Gephi)

_images/aiida_work2_ed.png

Example 2, Material screening:

Fleur SCF convergence of 1362 different screened Binary systems managed by the scf workchain

_images/convergence_all_MP_metals.png

Example 3 Method robustness, tuning:

FLAPW muffin tin radii for all materials (>820000) in the OQMD .

_images/all_rmts_oqmd.png

Example 4, DFT Code Interoperability:

If an DFT code has an AiiDA plugin, one can run successiv calculations with different codes. For example perform a structure relaxation with VASP or Quantum Espresso and run some all-electron FLEUR workflow on the output structure.

_images/plot_fleur_capabilities.png

Example 5, Quick Visualizations:

AiiDA-FLEUR contains one function (‘plot_fleur’) to get a quick visualization of some database node(s). For example quick convergence plot of one or several SCF runs in your scripts, or notebook.:

plot_fleur(scf_node)
_images/plot_fleur_scf1.png
plot_fleur(scf_node_list)
_images/plot_fleur_scf_m1.png

Some projects which used aiida-fleur include: …

Basic overview

Requirements to use this code:

  • A running AiiDA version (and postgresql database)
  • Executables of the Fleur code

Other packages (in addition to all requirements of AiiDA):

  • lxml
  • ase
  • masci-tools

Installation Instructions:

Install from pypi the latest release:

$ pip install aiida-fleur

or from the aiida-fleur source folder any branch:

$ pip install .
# or which is very useful to keep track of the changes (developers)
$ pip install -e .

AiiDA-package Layout:

  1. Fleur input generator (link)
  2. FleurinpData structure (link)
  3. Fleur code (link)

The overall plugin for Fleur consists out of three AiiDA plugins. One for the Fleur input generator (inpgen), one datastructure (fleurinpData) representing the inp.xml file and a plugin for the Fleur code (fleur, fleur_MPI). See www.flapw.de. Other codes from the Fleur family (GFleur) or which build ontop (Spex) are not supported.

The package also contains workflows

  1. Fleur scf
  2. Fleur dos
  3. Fleur band
  4. Fleur eos
  5. Fleur initial corelevel shifts
  6. Fleur corehole

Further the package contains AiiDA dependend tools around the workflows and plugins. All tools independend on aiida-core are moved to the masci-tools repository, to be available to other non AiiDA related projects and tools.

Acknowledgments:

We acknowledge partial support from the EU Centre of Excellence “MaX – Materials Design at the Exascale” (http://www.max-centre.eu). (Horizon 2020 EINFRA-5, Grant No. 676598) We thank the AiiDA team for their help and work. Also the vial exchange with developers of AiiDA packages for other codes was inspireing.

User’s Guide

Everything you need for using AiiDA-FLEUR

Developer’s Guide

Some things to notice for AiiDA-FLEUR developers. Conventions, programming style, Integrated testing, things that should not be forgotten

Indices and tables