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MaterSim / PyXtal

A code to generate atomic structure with symmetry
MIT License
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Update `pyxtal.io.search_molecules_in_crystal` to have an option for missing bond lengths #270

Closed wladerer closed 1 month ago

wladerer commented 1 month ago

You can close this if you don't like the convention or you think there is a better way to go about this. I found that it was relatively effective to define a default missing value for the bond lengths. It is kind of like picking a maximum bond length for anything that is missing in the database.

Let me know what you think

qzhu2017 commented 1 month ago

@wladerer Hi, Can you create a short example to check if this function works as expect after your change? I am happy to merge it with an updated example.