pymatgen.alchemy package

Subpackages

Submodules

• pymatgen.alchemy.filters module
  • AbstractStructureFilter
    • AbstractStructureFilter.test()
  • ChargeBalanceFilter
    • ChargeBalanceFilter.test()
  • ContainsSpecieFilter
    • ContainsSpecieFilter.as_dict()
    • ContainsSpecieFilter.from_dict()
    • ContainsSpecieFilter.test()
  • RemoveDuplicatesFilter
    • RemoveDuplicatesFilter.test()
  • RemoveExistingFilter
    • RemoveExistingFilter.as_dict()
    • RemoveExistingFilter.test()
  • SpecieProximityFilter
    • SpecieProximityFilter.as_dict()
    • SpecieProximityFilter.from_dict()
    • SpecieProximityFilter.test()
  • SpeciesMaxDistFilter
    • SpeciesMaxDistFilter.test()
• pymatgen.alchemy.materials module
  • TransformedStructure
    • TransformedStructure.append_filter()
    • TransformedStructure.append_transformation()
    • TransformedStructure.as_dict()
    • TransformedStructure.extend_transformations()
    • TransformedStructure.from_cif_string()
    • TransformedStructure.from_dict()
    • TransformedStructure.from_poscar_string()
    • TransformedStructure.from_snl()
    • TransformedStructure.get_vasp_input()
    • TransformedStructure.redo_next_change()
    • TransformedStructure.set_parameter()
    • TransformedStructure.structures
    • TransformedStructure.to_snl()
    • TransformedStructure.undo_last_change()
    • TransformedStructure.was_modified
    • TransformedStructure.write_vasp_input()
• pymatgen.alchemy.transmuters module
  • CifTransmuter
    • CifTransmuter.from_filenames()
  • PoscarTransmuter
    • PoscarTransmuter.from_filenames()
  • StandardTransmuter
    • StandardTransmuter.add_tags()
    • StandardTransmuter.append_transformation()
    • StandardTransmuter.append_transformed_structures()
    • StandardTransmuter.apply_filter()
    • StandardTransmuter.extend_transformations()
    • StandardTransmuter.from_structures()
    • StandardTransmuter.redo_next_change()
    • StandardTransmuter.set_parameter()
    • StandardTransmuter.undo_last_change()
    • StandardTransmuter.write_vasp_input()
  • batch_write_vasp_input()

Module contents

This package provides the modules for performing large scale transformations on a large number of structures.