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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

How to create the executable file of find_wy after installing the find_wy? #4

Closed AustinApple closed 5 years ago

AustinApple commented 5 years ago

Dear Sir, Following the step of documents, I download the folder of find_wy just from the github. But, I do not know how to create the executable file of find_wy from this folder. Thank you for helping.

Tomoki-YAMASHITA commented 5 years ago

Check the wiki of find_wy. https://github.com/nim-hrkn/find_wy/wiki

You also need to install m_tspace. https://github.com/nim-hrkn/m_tspace

Tomoki-YAMASHITA commented 5 years ago

I wrote how to insall find_wy in the document. https://tomoki-yamashita.github.io/CrySPY/installation.html

usccolumbia commented 4 years ago

strange, I even do not know what does find_wy actually do.... can you write a description of the functions of this package . what does find_wy caculate?

should put it in the front Index.md

Tomoki-YAMASHITA commented 4 years ago

find_wy program can randomly select a combination of Wyckoff positions for a given chemical composition and space group. You need find_wy in generating random structures with space group information.

find_wy uses an old program TSPACE which is written in f77, so we are planning to translate into python or to use PyXtal. You do not have to install find_wy in future.