aiida_atomistic.data.structure.constants

Contents

aiida_atomistic.data.structure.constants#

Constants used throughout the structure module.

Attributes#

`_MASS_THRESHOLD`
`_MAGMOM_THRESHOLD`
`_SUM_THRESHOLD`
`_valid_symbols`
`_atomic_masses`
`_atomic_numbers`
`_DEFAULT_CELL`
`_DEFAULT_PBC`
`_DEFAULT_VALUES`
`_CONVERSION_PLURAL_SINGULAR`
`_GLOBAL_PROPERTIES`
`_COMPUTED_PROPERTIES`

Module Contents#

aiida_atomistic.data.structure.constants._MASS_THRESHOLD = 0.001[source]#

aiida_atomistic.data.structure.constants._MAGMOM_THRESHOLD = 0.0001[source]#

aiida_atomistic.data.structure.constants._SUM_THRESHOLD = 1e-06[source]#

aiida_atomistic.data.structure.constants._valid_symbols[source]#

aiida_atomistic.data.structure.constants._atomic_masses[source]#

aiida_atomistic.data.structure.constants._atomic_numbers[source]#

aiida_atomistic.data.structure.constants._DEFAULT_CELL = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]][source]#

aiida_atomistic.data.structure.constants._DEFAULT_PBC = [True, True, True][source]#

aiida_atomistic.data.structure.constants._DEFAULT_VALUES[source]#

aiida_atomistic.data.structure.constants._CONVERSION_PLURAL_SINGULAR[source]#

aiida_atomistic.data.structure.constants._GLOBAL_PROPERTIES = ['pbc', 'cell', 'custom', 'hubbard', 'tot_magmom', 'tot_charge'][source]#

aiida_atomistic.data.structure.constants._COMPUTED_PROPERTIES = ['kinds', 'cell_volume', 'dimensionality', 'formula', 'is_alloy', 'has_vacancies'][source]#