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Add authors to the different examples
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Luthaf committed Mar 26, 2024
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3 changes: 2 additions & 1 deletion examples/batch-cp2k/reference-trajectory.py
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Batch run of CP2K calculations
==============================
.. start-body
:Authors: Matthias Kellner `@bananenpampe <https://github.com/bananenpampe/>`_,
Philip Loche `@PicoCentauri <https://github.com/PicoCentauri/>`_
This is an example how to perform single point calculations based on list of structures
using `CP2K <https://www.cp2k.org>`_ using its `reftraj functionality
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3 changes: 3 additions & 0 deletions examples/gaas-map/gaas-map.py
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PCA/PCovR Visualization for the rattled GaAs training dataset
=============================================================
:Authors: Michele Ceriotti `@ceriottm <https://github.com/ceriottm/>`_,
Giulio Imbalzano
This example uses ``rascaline`` and ``metatensor`` to compute
structural properties for the structures in a training for a ML model.
These are then used with simple dimensionality reduction algorithms
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3 changes: 3 additions & 0 deletions examples/lode-linear/lode-linear.py
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LODE Tutorial
=============
:Authors: Philip Loche `@PicoCentauri <https://github.com/PicoCentauri/>`_,
Kevin Huguenin-Dumittan `@kvhuguenin <https://github.com/kvhuguenin>`_
This tutorial explains how Long range equivariant descriptors can be constructed using
rascaline and the resulting descriptors be used to construct a linear model with
equisolve
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2 changes: 2 additions & 0 deletions examples/roy-gch/roy-gch.py
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Generalized Convex Hull construction for the polymorphs of ROY
==============================================================
:Authors: Michele Ceriotti `@ceriottm <https://github.com/ceriottm/>`_
This notebook analyzes the structures of 264 polymorphs of ROY, from
`Beran et Al, Chemical Science
(2022) <https://doi.org/10.1039/D1SC06074K>`__, comparing the
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2 changes: 1 addition & 1 deletion examples/sample-selection/sample-selection.py
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Sample and Feature Selection with FPS and CUR
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:Authors: Davide Tisi `@DavideTisi <https://github.com/DavideTisi>`_
In this tutorial we generate descriptors using rascaline, then select a subset
of structures using both the farthest-point sampling (FPS) and CUR algorithms
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