This program was written so as to facilitate the generation of interpenetrated structures (2-fold and greater) of covalent organic frameworks (COFs) and similar nanoporous frameworks.
Copy file_conversion.py and find_interp_structures.py to directory with CSSR files for structures to interpenetrate. If necessary, modify the path to Zeo++ at the top of file_conversion.py, and modify any parameters at the top of find_interp_structures.py (such as the displacement length and overlap distance between the interpenetrated structures to be generated). Then simply run find_interp_structures.py (uses Python2.7). Output files will be written to the working directory.
For sample cluster submission scripts, see cluster-submission-scripts/.
(Note: will need Zeo++ to convert files from CSSR to CIF format if CSSR_TO_CIF set to True in find_interp_structures.py)
Rocío Mercado
Ray Fu
https://github.com/rociomer/interpenetrated-structures
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