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Tomoki-YAMASHITA / CrySPY

CrySPY is a crystal structure prediction tool written in Python.
https://tomoki-yamashita.github.io/CrySPY_doc
MIT License
107 stars 38 forks source link

Possible to use with CIF files? #14

Closed sgbaird closed 2 years ago

sgbaird commented 2 years ago

CIFs as inputs

Tomoki-YAMASHITA commented 2 years ago

You have to convert cifs to pkl data. I am developing the script to convert it.　It will be available soon.

sgbaird commented 2 years ago

Thanks!

sgbaird commented 2 years ago

@Tomoki-YAMASHITA did you write the script? If so, where can I find it?

Tomoki-YAMASHITA commented 2 years ago

@sgbaird

I forgot the link.

https://github.com/Tomoki-YAMASHITA/CrySPY_utility Doc for pos2pkl: https://tomoki-yamashita.github.io/CrySPY_doc/cryspy_utility/pos2pkl/

I opened github discussions for CrySPY: https://github.com/Tomoki-YAMASHITA/CrySPY/discussions If you have any further questions and requests, feel free to write!

sgbaird commented 2 years ago

Perfect. Thanks!