atomate.feff package

Subpackages

• atomate.feff.firetasks package
  • Subpackages
    • atomate.feff.firetasks.tests package
      • Submodules
      • atomate.feff.firetasks.tests.test_tasks module
      • Module contents
  • Submodules
  • atomate.feff.firetasks.glue_tasks module
  • atomate.feff.firetasks.parse_outputs module
  • atomate.feff.firetasks.run_calc module
  • atomate.feff.firetasks.write_inputs module
  • Module contents
• atomate.feff.fireworks package
  • Subpackages
    • atomate.feff.fireworks.tests package
      • Submodules
      • atomate.feff.fireworks.tests.test_fireworks module
      • Module contents
  • Submodules
  • atomate.feff.fireworks.core module
  • Module contents
• atomate.feff.workflows package
  • Subpackages
    • atomate.feff.workflows.tests package
      • Submodules
      • atomate.feff.workflows.tests.test_eels_workflows module
      • atomate.feff.workflows.tests.test_exafs_scattering_paths module
      • atomate.feff.workflows.tests.test_xas_workflows module
      • Module contents
  • Submodules
  • atomate.feff.workflows.eels module
  • atomate.feff.workflows.xas module
  • Module contents

Submodules

atomate.feff.database module

class atomate.feff.database.FeffCalcDb(host=u'localhost', port=27017, database=u'feff', collection=u'tasks', user=None, password=None)

Bases: atomate.utils.database.CalcDb

__init__(host=u'localhost', port=27017, database=u'feff', collection=u'tasks', user=None, password=None)

build_indexes(indexes=None, background=True)

reset()

atomate.feff.utils module

atomate.feff.utils.get_all_absorbing_atoms(absorbing_atom, structure)

If the absorbing atom is specified as a string, return the list of all sites with the atomic symbol. Else just return back the int index.

Args:

absorbing_atom (str/int): site symbol or index number structure (Structure)

Returns:

list: list of site indices

Module contents