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README.md

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@@ -28,16 +28,32 @@ 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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Requirements
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Dependences
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-----------
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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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Installation
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-----------
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The package can be installed from pypi together with the dependencies:
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```
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pip install airsspy
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```
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Alternative, one can also install directly from the repository (defaults to the master branch):
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```
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pip install git+https://github.com/zhubonan/airsspy
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```
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Usage
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-----
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Assuming you are familiar with `ase`, python and has some basic knowledge of AIRSS.
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To prepare a seed for generating a *sensible* random structure:
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```
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```python
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from airsspy import SeedAtoms
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seed = SeedAtoms('C6')
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seed.buiid.varvol = 20
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```
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To write the seed file onto the disk:
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```
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```python
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atoms.write_seed('C6.cell')
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# With IPython
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# Use the buildcell executable to generate the file
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To generate a cell we can create a `Buildcell` instance,
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which is helping wrapper to the `buildcell` program of AIRSS:
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```
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```python
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from airsspy import Buildcell
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buidcell = Buildcell(seed)
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random_atoms = builcell.generate()
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```
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A shortcut is also available as an method of the `SeedAtoms`:
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```
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```python
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random_atoms = seed.build_random_atoms()
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```
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