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Add preprocess docs
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ElliottKasoar committed Oct 31, 2024
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Expand Up @@ -346,7 +346,7 @@ Training and fine-tuning MLIPs
------------------------------

.. note::
Currently only MACE models are supported. See the `MACE CLI <https://github.com/ACEsuit/mace/blob/main/mace/cli/run_train.py>`_ for further configuration details
Currently only MACE models are supported. See the `MACE run_train CLI <https://github.com/ACEsuit/mace/blob/main/mace/cli/run_train.py>`_ for further configuration details

Models can be trained by passing a configuration file to the MLIP's command line interface:

Expand All @@ -364,6 +364,27 @@ Foundational models can also be fine-tuned, by including the ``foundation_model`
janus train --mlip-config /path/to/fine/tuning/config.yml --fine-tune
Preprocessing training data
----------------------------

.. note::
Currently only MACE models are supported. See the `MACE preprocess_data CLI <https://github.com/ACEsuit/mace/blob/main/mace/cli/preprocess_data.py>`_ for further configuration details

Large datasets, which may not fit into GPU memory, can be preprocessed,
converting xyz training, test and validation files into HDF5 files that can then be used for on-line data loading.

This can be done by passing a configuration file to the MLIP's command line interface:

.. code-block:: bash
janus preprocess --mlip-config /path/to/preprocessing/config.yml
For MACE, this will create separate folders for ``train``, ``val`` and ``test`` HDF5 data files, when relevant,
as well as saving the statistics of your data in ``statistics.json``, if requested.

Additionally, a log file, ``preprocess-log.yml``, and summary file, ``preprocess-summary.yml``, will be generated.


Calculate descriptors
---------------------

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