Python Methods Available in SUMELF¶

The SUMELF module contains variable methods that are used by programs, including the:

the Access Cambridge Structural Database (ACSD) program,
the Remove Sidechain Groups from Crystals (RSGC) program,
the Electronic Crystal Calculation Prep (ECCP) program, and
the Excitonic Kinetic Monte Carlo (EKMC) program.

This page include information about each of the methods included in this module.

If you would like to use any of the methods given in this page, you can use them by adding at the top of your python script:

from SUMELF import XYZ

where XYZ is the method you would like to use. For example, if you would like to use the process_crystal method, write into your python script:

from SUMELF import process_crystal

If you would like to import more than one method into your program, for example, you want to import the process_crystal, above_angle_tolerance, and centre_molecule_in_cell methods, write at the top of your python script:

from SUMELF import process_crystal, above_angle_tolerance, centre_molecule_in_cell

process_crystal¶

.. autoclass:: SUMELF.SUMELF.process_crystal.process_crystal :members:

make_crystal¶

.. autoclass:: SUMELF.SUMELF.make_crystal.make_crystal :members:

make_crystal_from_molecules¶

.. autoclass:: SUMELF.SUMELF.make_crystal_from_molecules.make_crystal_from_molecules :members:

general_methods¶

There are numerous methods that cover many general methods that may be useful.

angle_methods¶

.. automodule:: SUMELF.SUMELF.general_methods.angle_methods :members:

general_molecules_methods¶

.. automodule:: SUMELF.SUMELF.general_methods.general_molecules_methods :members:

get_symmetry_operations¶

.. automodule:: SUMELF.SUMELF.general_methods.get_symmetry_operations :members:

ideal_bond_lengths_and_angles_methods¶

.. automodule:: SUMELF.SUMELF.general_methods.ideal_bond_lengths_and_angles_methods :members:

make_dimer¶

.. automodule:: SUMELF.SUMELF.general_methods.make_dimer :members:

NeighboursList_methods¶

.. automodule:: SUMELF.SUMELF.general_methods.NeighboursList_methods :members:

obtain_graph¶

.. automodule:: SUMELF.SUMELF.general_methods.obtain_graph :members:

process_method_in_parallel¶

.. automodule:: SUMELF.SUMELF.general_methods.process_method_in_parallel :members:

remove_hydrogens¶

.. automodule:: SUMELF.SUMELF.general_methods.remove_hydrogens :members:

unique_system_methods¶

.. automodule:: SUMELF.SUMELF.general_methods.unique_system_methods :members:

unit_cell_methods¶

.. automodule:: SUMELF.SUMELF.general_methods.unit_cell_methods :members: