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Sangwon91 / PORMAKE

Python library for the construction of porous materials using topology and building blocks.
MIT License
56 stars 12 forks source link

With charges #21

Closed aniruddha-seal closed 9 months ago

aniruddha-seal commented 10 months ago

This PR supports building MOFs with charges in the building blocks. This code allows to work with having charges as the column after the coordinates (shown below). Also putting some fictitious charges for the connectors X

C 0.0000 0.0000 0.0000 1.0