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orgdisord 0.1.0 documentation
Contents:
orgdisord
Installation
Case Studies
Command line interface
Usage as library
API reference
orgdisord
orgdisord.cli
orgdisord.cli.get_Elatt
orgdisord.cli.get_S
orgdisord.cli.get_boltzmann_weight
orgdisord.cli.get_deltaA
orgdisord.cli.get_partition_function
orgdisord.cli.get_probability
orgdisord.cli.get_tau
orgdisord.disordered_structure
orgdisord.disordered_structure.from_disorder_components
orgdisord.disordered_structure.DisorderAssembly
orgdisord.disordered_structure.DisorderGroup
orgdisord.disordered_structure.DisorderedStructure
orgdisord.enumerate
orgdisord.enumerate.binary_to_idx
orgdisord.enumerate.chunks
orgdisord.enumerate.select_configs
orgdisord.enumerate.OrderedfromDisordered
orgdisord.merge
orgdisord.merge.compare_ref_unmatched
orgdisord.merge.coords_match
orgdisord.merge.coords_match_symmops
orgdisord.merge.ewald_energy
orgdisord.merge.merge_ewald
orgdisord.merge.merge_rematch
orgdisord.merge.merge_structures
orgdisord.merge.merge_symm
orgdisord.merge.rematcher
orgdisord.parse_cif_file
orgdisord.parse_cif_file.CifParser
orgdisord.utils
orgdisord.utils.get_molecules
orgdisord.utils.get_new_labels
orgdisord.utils.get_unique_atoms
orgdisord.utils.molecule_collide
orgdisord.utils.random_product
orgdisord.utils.reload_as_molecular_crystal
orgdisord.utils.standardise_cell
orgdisord.utils.unwrap_molecules
orgdisord.utils.wrap_molecule
Contributing
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repository
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.rst
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orgdisord.utils.get_unique_atoms
orgdisord.utils.get_unique_atoms
#
orgdisord.utils.
get_unique_atoms
(
atoms
:
ase.atoms.Atoms
,
sg
:
ase.spacegroup.spacegroup.Spacegroup
,
symprec
:
float
=
0.001
)
[source]
#
Return the unique atoms in an atoms object and the count of duplicates