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Add links and notes for polarons example
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kavanase committed Feb 6, 2025
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -58,7 +58,7 @@ The font Montserrat ([Open Font License](https://scripts.sil.org/cms/scripts/pag
## Usage

### Python API
`ShakeNBreak` can be used through a Python API, as exemplified in the [SnB Python API tutorial](https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Example_Workflow.html), with more info available on the [docs](https://readthedocs.org/projects/shakenbreak).
`ShakeNBreak` can be used through a Python API, as exemplified in the [SnB Python API tutorial](https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Example_Workflow.html), with more info available on the [docs](https://shakenbreak.readthedocs.io).

### Command line interface
Alternatively, the code can be used via the command line:
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7 changes: 6 additions & 1 deletion docs/ShakeNBreak_Example_Workflow.ipynb
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Expand Up @@ -34,7 +34,12 @@
"- Parse the geometry relaxation results\n",
"- Re-generate any energy-lowering distortions found for _some_ (but not all) charge states for a given defect\n",
"- Plot the final energies to demonstrate what energy-lowering defect distortions have been identified\n",
"- Then continue our defect calculations, confident we have obtained the ground-state structures. "
"- Then continue our defect calculations, confident we have obtained the ground-state structures.\n",
"\n",
"\n",
"```{tip}\n",
"`ShakeNBreak` can also be used to search for other energy-lowering distortions / localised species, such as polarons and self-trapped excitons. An example of using `ShakeNBreak` for this application is shown in the [SnB Polarons Tutorial](https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Polaron_Workflow.html).\n",
"```"
]
},
{
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5 changes: 4 additions & 1 deletion docs/Tutorials.rst
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Expand Up @@ -6,12 +6,15 @@ Tutorials
Python API
----------
Usage of ShakeNBreak from a Python API is exemplified in the
`SnB Python API Tutorial <https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Example_Workflow.html>`_, which includes:
`SnB Python API Tutorial <https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Example_Workflow.html>`_
and `SnB Polarons Tutorial <https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Polaron_Workflow.html>`_,
which include:

.. toctree::
:maxdepth: 2

ShakeNBreak_Example_Workflow
ShakeNBreak_Polaron_Workflow


Command line interface (CLI)
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5 changes: 4 additions & 1 deletion docs/index.rst
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Expand Up @@ -107,7 +107,10 @@ Usage
Python API
----------------

``ShakeNBreak`` can be used through a Python API, as exemplified in the `SnB Python API Tutorial <https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Example_Workflow.html>`_.
``ShakeNBreak`` can be used through a Python API, as exemplified in the
`SnB Python API Tutorial <https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Example_Workflow.html>`_
and
`SnB Polarons Tutorial <https://shakenbreak.readthedocs.io/en/latest/ShakeNBreak_Polaron_Workflow.html>`_.

Command line interface
-------------------------
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