aiida_skeaf package

Subpackages

• aiida_skeaf.calculations package
  • Subpackages
    • aiida_skeaf.calculations.functions package
      • Module contents
  • Submodules
  • aiida_skeaf.calculations.skeaf module
    • SkeafCalculation
      • SkeafCalculation._DEFAULT_INPUT_BXSF
      • SkeafCalculation._DEFAULT_INPUT_FILE
      • SkeafCalculation._DEFAULT_OUTPUT_FILE
      • SkeafCalculation.__abstractmethods__
      • SkeafCalculation.__module__
      • SkeafCalculation._abc_impl
      • SkeafCalculation.define()
      • SkeafCalculation.generate_input_filecontent()
      • SkeafCalculation.prepare_for_submission()
  • aiida_skeaf.calculations.wan2skeaf module
    • InputParameters
      • InputParameters.__dict__
      • InputParameters.__init__()
      • InputParameters.__module__
      • InputParameters.__weakref__
      • InputParameters.get_dict()
      • InputParameters.schema
      • InputParameters.validate()
    • Wan2skeafCalculation
      • Wan2skeafCalculation._DEFAULT_INPUT_BXSF
      • Wan2skeafCalculation._DEFAULT_OUTPUT_BXSF
      • Wan2skeafCalculation._DEFAULT_OUTPUT_FILE
      • Wan2skeafCalculation.__abstractmethods__
      • Wan2skeafCalculation.__module__
      • Wan2skeafCalculation._abc_impl
      • Wan2skeafCalculation.define()
      • Wan2skeafCalculation.prepare_for_submission()
  • Module contents
• aiida_skeaf.data package
  • Module contents
    • InputParameters
      • InputParameters.__dict__
      • InputParameters.__init__()
      • InputParameters.__module__
      • InputParameters.__str__()
      • InputParameters.__weakref__
      • InputParameters.get_dict()
      • InputParameters.schema
      • InputParameters.validate()
    • SkeafParameters
      • SkeafParameters.__module__
      • SkeafParameters.__str__()
      • SkeafParameters.generate()
      • SkeafParameters.schema
• aiida_skeaf.parsers package
  • Submodules
  • aiida_skeaf.parsers.skeaf module
    • SkeafParser
      • SkeafParser.__abstractmethods__
      • SkeafParser.__init__()
      • SkeafParser.__module__
      • SkeafParser._abc_impl
      • SkeafParser.parse()
    • parse_frequency()
    • parse_short_out()
  • aiida_skeaf.parsers.wan2skeaf module
    • BXSFFileNotFoundError
      • BXSFFileNotFoundError.__module__
      • BXSFFileNotFoundError.__weakref__
    • JobNotFinishedError
      • JobNotFinishedError.__module__
      • JobNotFinishedError.__weakref__
    • Wan2skeafParser
      • Wan2skeafParser.__abstractmethods__
      • Wan2skeafParser.__init__()
      • Wan2skeafParser.__module__
      • Wan2skeafParser._abc_impl
      • Wan2skeafParser.attach_bxsf_files()
      • Wan2skeafParser.parse()
    • parse_wan2skeaf_out()
  • Module contents
• aiida_skeaf.utils package
  • Submodules
  • aiida_skeaf.utils.builder module
    • create_wan2skeaf_builder()
  • aiida_skeaf.utils.plot module
    • complement_color()
    • plot_frequency()
    • plot_frequency_calc()
    • plot_frequency_workchain()
    • plot_xy()
  • aiida_skeaf.utils.str module
    • removeprefix()
    • removesuffix()
  • Module contents
• aiida_skeaf.workflows package
  • Subpackages
    • aiida_skeaf.workflows.protocols package
      • Module contents
  • Module contents
    • SkeafWorkChain
      • SkeafWorkChain.__abstractmethods__
      • SkeafWorkChain.__module__
      • SkeafWorkChain._abc_impl
      • SkeafWorkChain.define()
      • SkeafWorkChain.get_builder_from_protocol()
      • SkeafWorkChain.get_protocol_filepath()
      • SkeafWorkChain.inspect_skeaf_many()
      • SkeafWorkChain.inspect_wan2skeaf()
      • SkeafWorkChain.on_terminated()
      • SkeafWorkChain.results()
      • SkeafWorkChain.run_skeaf_many()
      • SkeafWorkChain.run_wan2skeaf()
      • SkeafWorkChain.setup()
    • validate_inputs()

Submodules

aiida_skeaf.cli module

Command line interface (cli) for aiida_skeaf.

Register new commands either via the “console_scripts” entry point or plug them directly into the ‘verdi’ command by using AiiDA-specific entry points like “aiida.cmdline.data” (both in the setup.json file).

aiida_skeaf.helpers module

Helper functions for automatically setting up computer & code. Helper functions for setting up

1. An AiiDA localhost computer

2. A “skeaf_v1p3p0_r149” code on localhost

Note: Point 2 is made possible if the skeaf_v1p3p0_r149 executable is available in the PATH on the UNIX system.

aiida_skeaf.helpers.get_code(entry_point, computer)

Get local code. Sets up code for given entry point on given computer.

Parameters:

• entry_point – Entry point of calculation plugin

• computer – (local) AiiDA computer

Returns:

The code node

Return type:

aiida.orm.Code

aiida_skeaf.helpers.get_computer(name='localhost-test', workdir=None)

Get AiiDA computer. Loads computer ‘name’ from the database, if exists. Sets up local computer ‘name’, if it isn’t found in the DB.

Parameters:

• name – Name of computer to load or set up.

• workdir – path to work directory Used only when creating a new computer.

Returns:

The computer node

Return type:

aiida.orm.Computer

aiida_skeaf.helpers.get_path_to_executable(executable)

Get path to local executable. :param executable: Name of executable in the $PATH variable :type executable: str :return: path to executable :rtype: str

Module contents

aiida_skeaf

AiiDA plugin for the Supercell K-space Extremal Area Finder (SKEAF) code