mirror of
https://github.com/NehZio/Crystal-MEC
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33 lines
847 B
Markdown
33 lines
847 B
Markdown
# bath_generator
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This little python script helps with cutting a fragment in a cristal
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It works from a cif file
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This program need Atomsk to run, you can download it here :
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http://atomsk.univ-lille1.fr/index.php
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This program also need few python packages:
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numpy
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scipy
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Please cite the creator of Atomsk :
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Pierre Hirel, Comput. Phys. Comm. 197 (2015) 212
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Use it with care, always check the output, it may work differently from what you expect.
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I'm not responsible of a missuse of the results given, neither am I of any collateral such as your computer bursting into flame or any physical incident that could result of an improper use of this tool.
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Might be a little slow if you try huge systems but it will never be stuck in a loop
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Feel free to use, modify it :)
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If you detect any bug please send me an e-mail and I'll try to fix it
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