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zhubonan committed Jun 30, 2021
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airsspy
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[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/zhubonan/airsspy/HEAD)

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
-----------------

Interactive jupyter notebook examples can be found in the `examples` folder.
Click the *binder* badge above to launch these examples in a pre-built environment and try it in your browser!

Dependences
-----------

* [ase](https://wiki.fysik.dtu.dk/ase/): The atomic simulation environment
* [castepinput](https://gitlab.com/bz1/castepinput): A light weight writer/reader for the input files of [CASTEP](www.caste.org).

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Limitations
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Due to the lack of `timeout` argument of `Popen.communicate` in python 2.7,
communication with the `buildcell` is not available. Hence, direct generation and
retrieval of the random structure are not supported in python. However, it is
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