1. Import the structures

You can download a tar file containing the structures from

$ wget {{ "/assets/2018_EPFL_molsim/mof_structures.tar.gz" | absolute_url }}
$ tar -xf mof_structures.tar.gz

• Visualize a few structures using jmol:

  $ cd struct/
  $ jmol <structure>.cif
  

  Can you think of two criteria for a high deliverable methane capacity?

• Use the CifData class to import the structures into your database, e.g.

  CifData = DataFactory('cif')
  cif = CifData(file='/path/to/file.cif')
  cif.store()
  

• Use wildcards with the glob and os modules to get the file paths of all structures like so:

  from glob import glob
  from os import path
  all_structure_files = glob(path.abspath("/path/to/struct/*"))
  

• Keep track of your structures using groups

  # Use get_or_create to be able to run this multiple times mofs,
  created = Group.get_or_create(name='mofs')
  mofs.add_nodes([cif1, cif2])
  

• Finally, you can load your structures from the group using the AiiDA query builder

  qb = QueryBuilder()
  qb.append(Group, filters = { 'name':'mofs' })
  mofs = qb.one()[0]
  
  for cif in mofs.nodes:
      print cif