structure_group

Module to group structures from different database

Functions

create_structure_list(input_file)	Create a list of structures from the input file.
main()	Main function to process structures from an input file, group them into unique structures, and write the results to an output file.
read_structure_file(filepath)	Read structure from a file.
write_unique_structures(unique_structures, ...)	Write unique structures to an output file and copy files to a directory.

structure_group.read_structure_file(filepath)

Read structure from a file.

Parameters:

filepath (str) – Path to the structure file.

Returns:

Pymatgen Structure object.

Return type:

Structure

structure_group.create_structure_list(input_file)

Create a list of structures from the input file.

Parameters:

input_file (str) – Path to the input file.

Returns:

List of Pymatgen Structure objects.

Return type:

list

structure_group.write_unique_structures(unique_structures, output_file)

Write unique structures to an output file and copy files to a directory.

Parameters:

• unique_structures (list) – List of unique Pymatgen Structure objects.

• output_file (str) – Path to the output file.

structure_group.main()

Main function to process structures from an input file, group them into unique structures, and write the results to an output file.

Reads structure information from the ‘mpid.in’ file, creates a list of structures, groups them into unique structures using StructureMatcher, and writes the unique structures along with associated metadata to the ‘mpid-new.in’ file.

Returns:

None