aiida_crystal17.workflows.cry_main_immigrant module

a workflow to immigrate previously run CRYSTAL17 computations into Aiida

class aiida_crystal17.workflows.cry_main_immigrant.CryMainImmigrant[source]

Bases: aiida.work.workchain.WorkChain

an immigrant calculation of CryMainCalculation

aiida_crystal17.workflows.cry_main_immigrant.migrate_as_main(work_dir, input_rel_path, output_rel_path, resources=None, input_links=None)[source]

migrate existing CRYSTAL17 calculation as a WorkCalculation, which imitates a crystal17.main calculation

Parameters:
  • work_dir – the absolute path to the directory to holding the files
  • input_rel_path – relative path (from work_dir) to .d12 file
  • output_rel_path – relative path (from work_dir) to .out file
  • resources – a dict of of job resource parameters (not yet implemented)
  • input_links – a dict of existing nodes to link inputs to (allowed keys: ‘structure’, ‘settings’, ‘parameters’)

Example of input_links={‘structure’: {“cif_file”: CifNode}}, will create a link (via a workcalculation) from the CifNode to the input StructureData

Raises:
  • IOError – if the work_dir or files do not exist
  • aiida.common.exceptions.ParsingError – if the input parsing fails
  • aiida.parsers.exceptions.OutputParsingError – if the output parsing fails
Returns:

the calculation node
Return type:

aiida.orm.WorkCalculation