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mcodev31 / libmsym

molecular point group symmetry lib
MIT License
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enhanced the python binding by adding some missing class and better string representation #36

Closed kylincaster closed 10 months ago

kylincaster commented 10 months ago

Dear all,

I have made some modifications to the libmsym Python binding by adding the missing class, such as subgroup, and providing a more enhanced string representation.

In the element.c file, I have adjusted the code to allow for unknown element names, with a maximum length of 1024 extra unknown elements. This means that atomic elements like "MX" are now permitted in libmsym.

Your sincerely, Kylin