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mcodev31 / libmsym

molecular point group symmetry lib
MIT License
75 stars 32 forks source link

Is there any document or manual to instruct me how to use the library? #22

Closed FreemanTheMaverick closed 2 years ago

FreemanTheMaverick commented 2 years ago

Hello everyone. I am a student who want to implement libmsym in my code. In this webpage I do not see any tutorial to use to learn how to use this library, except the examples code, which is not commented enough for me to understand. I wonder if there is any document or manual or wiki that I can resort to, like what libint2 has.

FreemanTheMaverick commented 2 years ago

Well. There are no answers, so I will assume that there are no learning materials of libmsym, so I cannot utilize it in my code, and I will have to write a molecular symmetry library of my own. Actually I have already done part of it while waiting for an answer to this issue. It is tedious, but I do not think completing it will take long.

mcodev31 commented 2 years ago

Hi,

The difference in number of active developers between this library and libint is quite significant. There is no documentation besides the README, example code and publication. If you can write your own symmetry library it shouldn't be to hard to decipher the example code (c/python). If you are just interested in finding the point group (rather than wave function symmetrization) there are several other projects that do just that.