From 3fa7fbfe228bc1be06122c10201b984b3ded5edd Mon Sep 17 00:00:00 2001 From: Philip Loche Date: Fri, 17 May 2024 11:09:35 +0200 Subject: [PATCH] Fix link to workflow page for test banner (#188) --- README.rst | 81 +++++++++++++++++++++--------------------------------- 1 file changed, 32 insertions(+), 49 deletions(-) diff --git a/README.rst b/README.rst index 2ebbbfce9..e9841c692 100644 --- a/README.rst +++ b/README.rst @@ -4,9 +4,8 @@ metatensor-models |tests| |codecov| |docs| .. warning:: - - **metatensor-models is still very early in the concept stage. You should not use it - for anything important.** + **metatensor-models is still very early in the concept stage. You should not use it + for anything important.** This is a repository for models using metatensor, in one shape or another. The only requirement is for these models to be able to take metatensor objects as inputs and @@ -17,65 +16,53 @@ case, this repository can simply contain a wrapper to an external model. What is metatensor-models? ########################## - -The idea behind ``metatensor-models`` is to have a general hub -that provide an homogeneous environment and user interface to -train, export and evaluate ML models and to -connect those models with various MD engines (e.g. ``LAMMPS``, ``i-PI``, ``ASE`` ...). -``metatensor-models`` is the tool that transforms every ML architecture in an -end-to-end model. Any custom ML architecture compatible with TorchScript -can be integrated in ``metatensor-models``, gaining automatic access to -a training and evaluation interface, as well as compatibility with various MD engines. +The idea behind ``metatensor-models`` is to have a general hub that provide an +homogeneous environment and user interface to train, export and evaluate ML models and +to connect those models with various MD engines (e.g. ``LAMMPS``, ``i-PI``, ``ASE`` +...). ``metatensor-models`` is the tool that transforms every ML architecture in an +end-to-end model. Any custom ML architecture compatible with TorchScript can be +integrated in ``metatensor-models``, gaining automatic access to a training and +evaluation interface, as well as compatibility with various MD engines. Note: ``metatensor-models`` does not provide `per se` mathematical functionalities but relies on external models that implement the various architectures. Features ######## - - **Custom ML Architecture**: Integrate any TorchScriptable ML model to explore - innovative architectures. - + innova - **MD Engine Compatibility**: Supports various MD engines for diverse research and application needs. - - **Streamlined Training**: Automated process leveraging MD-generated data to optimize ML models with minimal effort. - - **HPC Compatibility**: Efficient in HPC environments for extensive simulations. - - **Future-Proof**: Extensible to accommodate advancements in ML and MD fields. .. marker-architectures List of Implemented Architectures ################################# - Currently metatensor-models supports the following architectures for building an atomistic model. .. list-table:: - :widths: 34 66 - :header-rows: 1 - - * - Name - - Description - - * - SOAP BPNN - - A Behler-Parrinello neural network with SOAP features - - * - Alchemical Model - - A Behler-Parrinello neural network with SOAP features - and Alchemical Compression of the composition space - - * - PET - - Point Edge Transformer (PET), interatomic machine learning potential + :widths: 34 66 + :header-rows: 1 + + * - Name + - Description + * - SOAP BPNN + - A Behler-Parrinello neural network with SOAP features + * - Alchemical Model + - A Behler-Parrinello neural network with SOAP features and Alchemical Compression + of the composition space + * - PET + - Point Edge Transformer (PET), interatomic machine learning potential .. marker-documentation Documentation ------------- - For details, tutorials, and examples, please have a look at our `documentation `_. @@ -83,7 +70,6 @@ For details, tutorials, and examples, please have a look at our Installation ------------ - You can install metatensor-models with pip: .. code-block:: bash @@ -106,9 +92,9 @@ Shell Completion ``zsh``. Since it is difficult to automatically configure shell completions in a robust manner, you must manually configure your shell to enable its completion support. -To make the completions available, source the definitions as -part of your shell's startup. Add the following to your ``~/.bash_profile``, -``~/.zshrc`` (or, if they don't exist, ``~/.profile``): +To make the completions available, source the definitions as part of your shell's +startup. Add the following to your ``~/.bash_profile``, ``~/.zshrc`` (or, if they don't +exist, ``~/.profile``): .. code-block:: bash @@ -118,7 +104,6 @@ part of your shell's startup. Add the following to your ``~/.bash_profile``, Having problems or ideas? ------------------------- - Having a problem with metatensor-models? Please let us know by `submitting an issue `_. @@ -129,21 +114,19 @@ Submit new features or bug fixes through a `pull request Contributors ------------ - Thanks goes to all people that make metatensor-models possible: .. image:: https://contrib.rocks/image?repo=lab-cosmo/metatensor-models - :target: https://github.com/lab-cosmo/metatensor-models/graphs/contributors + :target: https://github.com/lab-cosmo/metatensor-models/graphs/contributors .. |tests| image:: https://github.com/lab-cosmo/metatensor-models/workflows/Tests/badge.svg - :alt: Github Actions Tests Job Status - :target: (https://github.com/lab-cosmo/metatensor-models/\ - actions?query=workflow%3ATests) + :alt: Github Actions Tests Job Status + :target: https://github.com/lab-cosmo/metatensor-models/actions?query=workflow%3ATests .. |codecov| image:: https://codecov.io/gh/lab-cosmo/metatensor-models/branch/main/graph/badge.svg - :alt: Code coverage - :target: https://codecov.io/gh/lab-cosmo/metatensor-models + :alt: Code coverage + :target: https://codecov.io/gh/lab-cosmo/metatensor-models .. |docs| image:: https://img.shields.io/badge/documentation-latest-sucess - :alt: Documentation - :target: https://lab-cosmo.github.io/metatensor-models/latest/ + :alt: Documentation + :target: https://lab-cosmo.github.io/metatensor-models/latest/