NomadArchive

class ase2sprkkr.bindings.nomad.nomad.NomadArchive(filename=None, depends=True, name=None)[source]

This class handles Nomad uploads

Class hierarchy

Inheritance diagram of ase2sprkkr.bindings.nomad.nomad.NomadArchive

Constructor

Parameters
  • filename (Optional[str]) –

  • depends (Union[str, bool]) –

__init__(filename=None, depends=True, name=None)[source]
Parameters
  • filename (Optional[str]) – Name of the resulting zip archive

  • depends (Union[str, bool]) – Added tasks will be (by default) dependendent on a given entry. False means no dependency True means autodetect – only one SCF task can be added and this will be the dependency

  • name – Name of the whole workflow

_add_entry(output, depends)[source]
add_entry(output, depends=True)[source]

Add entry

Parameters
  • output (Union[TaskResult, str]) – Output file to add

  • depends (Union[str, bool, NomadEntry]) – str: “foreign entry point” NomadEntry: Already added package True: Automatic detection False: No dependency

finalize()[source]
resolve_auto_dependencies()[source]

If there is any entry with ‘auto’ dependency, make it dependent to a SCF task, which have to be uniqe

workflow()[source]
Returns

Dictionary describing YAML for NOMAD workflow

Return type

workflow