Welcome to the AiiDA-FLEUR ‘s documentation!

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

Framework for computational science

The aiida-fleur python package enables the use of the all-electron DFT code Fleur (http://www.flapw.de) with the AiiDA framework (http://www.aiida.net). The package contains plugins for the Fleur code, inpgen and a datastructure. Further it contains basic workflows and utility. It stands under the MIT license and is available under (https://github.com/broeder-j/aiida-fleur). It 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.

Note

On these pages is the documentation of the aiida-fleur source code, some design description, usuage examples and tutorials of the plugin. For futher PGI-1 interal hints go to the Fleur wiki.

If you use this package please cite:

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

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 also thank the AiiDA team for their help.

Installation Instructions:

From the aiida-fleur folder use:

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

To uninstall use:

$ pip uninstall aiida-fleur

Soon (When package on pypi):

$ pip install aiida-fleur

Alternative (old): The python source files of the plug-in have to be placed in the AiiDA source code in certain places. You might use the copy_plugin_files.sh script to do so.

To test wether the installation was successful use:

$ verdi calculation plugins

# example output:

## Pass as a further parameter one (or more) plugin names ## to get more details on a given plugin. * codtools.cifcellcontents * codtools.cifcodcheck * codtools.cifcodnumbers * codtools.ciffilter * codtools.cifsplitprimitive * quantumespresso.cp * quantumespresso.pw * quantumespresso.pwimmigrant * simpleplugins.templatereplace ... * fleur.fleur * fleur.inpgen * fleur.scf * fleur.eos * fleur.band * fleur.dos

You should see fleur.* in the list

Indices and tables