FleurinpData

  • Class: FleurinpData
  • String to pass to the DataFactory(): fleur.fleurinp
  • Aim: store input files for the FLEUR code and provide user-friendly editing.
  • What is stored in the database: the filenames, a parsed inp.xml files as nested dictionary
  • What is stored in the file repository: inp.xml file and other optional files.
  • Additional functionality: Provide user-friendly methods. Connected to structure and Kpoints AiiDA data structures

Description/Features

../../_images/fleurinpdata.png

FleurinpData is an additional AiiDA data structure which represents everything a Fleur calculation needs, which is mainly a complete inp.xml file.

Note

Currently, FleurinpData methods support ONLY inp.xml files, which have everything in them (kpoints, energy parameters, …), i.e which were created with the -explicit inpgen command line switch. In general it was designed to account for several separate files too, but this is no the default way Fleur should be used with AiiDA.

FleurinpData was implemented to make the plugin more user-friendly, hide complexity and ensure the connection to AiiDA data structures (StructureData, KpointsData). More detailed information about the methods can be found below and in the module code documentation.

Note

For changing the input file use the class FleurinpModifier class, because a new FleurinpData object has to be stored in the database which will be linked in the database over a CalcFunction to the parent FleurinpData. Otherwise the provenance of from where the new FleurinpData comes from is likely lost.

Initialization:

from aiida_fleur.data.fleurinp import FleurinpData
# or FleurinpData = DataFactory('fleur.fleurinp')

F = FleurinpData(files=['path_to_inp.xml_file', <other files>])
#or
F = FleurinpData(files=['inp.xml', <other files>], node=<folder_data_pk>)

If the node attribute is specified, AiiDA will try to get files from the FolderData corresponding to the node. If not, it tries to find an inp.xml file using absolute path path_to_inp.xml_file. The use of absolute paths will be deprecated in the future hence it is recommended to always use files attached to a database node.

Be aware that the inp.xml file name has to be named ‘inp.xml’, i.e. no file names are changed, the files will be given with the provided names to Fleur (so far). Also if you add an other inp.xml file the first one will be overwritten.

Properties

  • inp_dict: Returns the inp_dict (the representation of the inp.xml file) as it will or is stored in the database.
  • files: Returns a list of files, which were added to FleurinpData. Note that all of these files will be copied to the folder where FLEUR will be run.
  • _schema_file_path: Returns the absolute path of the xml schema file used for the current inp.xml file.

Note

FleurinpData will first look in the aiida_fleur/fleur_schema/input/ for matching Fleur xml schema files to the inp.xml files. If it does not find a match there, it will recursively search in your PYTHONPATH and the current directory. If you installed the package with pip there should be no problem, as long the package versions is new enough for the version of the Fleur code you are deploying.

User Methods