`aiida_vasp.utils.export`#

Module Contents#

`export_vasp`	Export a VASP calculation, works for both VaspCalculation or VaspWorkChain
`export_vasp_calc`	Export a AiiDA VASP calculation
`export_pseudos`	Save the pseudopotential file (POTCAR)
`export_relax`	Export a relaxation workflow (e.g. VaspRelaxWorkChain)
`export_neb`	Export the neb calculation
`copy_from_aiida`	Copy objects from aiida repository.
`save_all_repository_objects`	Copy all objects of a node saved in the repository to the disc

aiida_vasp.utils.export.export_vasp(process, folder, decompress=True, include_potcar=True)[source]#: Export a VASP calculation, works for both VaspCalculation or VaspWorkChain

aiida_vasp.utils.export.export_vasp_calc(node, folder, decompress=False, include_potcar=True)[source]#

Export a AiiDA VASP calculation

aiida_vasp.utils.export.export_pseudos(calc_job_node, folder)[source]#: Save the pseudopotential file (POTCAR)

aiida_vasp.utils.export.export_relax(workchain_node, dst, include_potcar=False, decompress=False)[source]#

Export a relaxation workflow (e.g. VaspRelaxWorkChain)

This function exports a series of relaxation calculations in sub-folders

aiida_vasp.utils.export.export_neb(workchain, dst, decompress=True, include_potcar=True, energy_type='energy_extrapolated')[source]#: Export the neb calculation

aiida_vasp.utils.export.copy_from_aiida(name: str, node, dst: pathlib.Path, decompress=False, exclude=None)[source]#

Copy objects from aiida repository.

Args:: name (str): The full name (including the parent path) of the object. node (orm.Node): Node object for which the files in the repo to be copied. dst (Path): Path of the destination folder.

This is a recursive function so directory copying also works.

aiida_vasp.utils.export.save_all_repository_objects(node: aiida.orm.Node, target_path: pathlib.Path, decompress=False, exclude=None)[source]#: Copy all objects of a node saved in the repository to the disc