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Merged
nedtaylor merged 4 commits into from
Mar 2, 2025
Merged

Improved examples #37

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c698071
Improve filespace
nedtaylor Mar 2, 2025
7108838
Add example output files
nedtaylor Mar 2, 2025
57bb77a
Fix links
nedtaylor Mar 2, 2025
b4bea2d
Fix filepaths
nedtaylor Mar 2, 2025
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4 changes: 3 additions & 1 deletion .gitignore
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Expand Up @@ -51,4 +51,6 @@ pca_model*.pkl
.benchmarks/
.local-pre-commit-config.yaml
*.tgz
.ipynb_checkpoints
.ipynb_checkpoints
*.model
*.vasp
4 changes: 2 additions & 2 deletions docs/source/tutorials/diamond_tutorial.rst
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@@ -1,4 +1,4 @@
.. diamond:
.. _diamond:

================
Diamond tutorial
Expand All @@ -20,7 +20,7 @@ This will be used to initialise the generalised distribution functions, which wi
Here, we detail two routes: 1) using an ASE object of bulk diamond and 2) using the Materials Project database.

Here, we will simply use the ASE object of bulk diamond.
If you wish to use the Materials Project database, please refer to the `Databases tutorial <databases>`_.
If you wish to use the Materials Project database, please refer to the :doc:`Databases tutorial </tutorials/databases_tutorial>`.

First, we must import the required packages:

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4 changes: 2 additions & 2 deletions docs/source/tutorials/graphite_tutorial.rst
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Expand Up @@ -5,7 +5,7 @@ Graphite tutorial
=================

This tutorial will guide you through the process of reconstructing graphite from a defected graphite cell (one missing layer).
This tutorial follows the same structure as the `Diamond tutorial <diamond>`_.
This tutorial follows the same structure as the :doc:`Diamond tutorial </tutorials/diamond_tutorial>`.

The tutorial is designed to show how RAFFLE learns from a database and uses this information to generate structures.
This is not an expected use-case of RAFFLE, but merely a demonstration of its capabilities to rebuild a structure from a defected cell.
Expand All @@ -21,7 +21,7 @@ This will be used to initialise the generalised distribution functions, which wi
Here, we detail two routes: 1) using an ASE object of bulk graphite and 2) using the Materials Project database.

Here, we will simply use the ASE object of bulk graphite.
If you wish to use the Materials Project database, please refer to the `Databases tutorial <databases>`_.
If you wish to use the Materials Project database, please refer to the :doc:`Databases tutorial </tutorials/databases_tutorial>`.

First, we must import the required packages:

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