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snurr-group / mofid

A system for rapid identification and analysis of metal-organic frameworks
https://snurr-group.github.io/mofid/
GNU General Public License v2.0
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`extract_topology`: Specify nets that are Non-crystallgraphic #34

Open KunhuanLiu opened 3 months ago

KunhuanLiu commented 3 months ago

Nets such as nts are non-crystallographic and will lead to an error message in the current version of Systre:

!!! ERROR (STRUCTURE) - - Structure has collisions between next-nearest neighbors. Systre does not currently support such structures..

The message can be improved to suggest more details behind the error considering the MOF topology. NU-100_SN_simplified_topology_with_two_conn_Zr_N NU-110: SingleNode gives nts topology (confirmed using Simplified Topology with Two Conn.cif)