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airsspy
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[ ![ Binder] ( https://mybinder.org/badge_logo.svg )] ( https://mybinder.org/v2/gh/zhubonan/airsspy/HEAD )
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A package to help working with the Ab initio Random Structure Searching ([ AIRSS] ( https://www.mtg.msm.cam.ac.uk/Codes/AIRSS ) )
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Try interactively
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Interactive jupyter notebook examples can be found in the ` examples ` folder.
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Click the * binder* badge above to launch these examples in a pre-built environment and try it in your browser!
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Dependences
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* [ ase] ( https://wiki.fysik.dtu.dk/ase/ ) : The atomic simulation environment
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* [ castepinput] ( https://gitlab.com/bz1/castepinput ) : A light weight writer/reader for the input files of [ CASTEP] ( www.caste.org ) .
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@@ -92,6 +95,7 @@ random_atoms = seed.build_random_atoms()
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Limitations
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Due to the lack of ` timeout ` argument of ` Popen.communicate ` in python 2.7,
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communication with the ` buildcell ` is not available. Hence, direct generation and
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retrieval of the random structure are not supported in python. However, it is
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