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111 lines
3.2 KiB
ReStructuredText
111 lines
3.2 KiB
ReStructuredText
.. template taken from SciPy who took it from Pandas (keep the chain going)
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.. module:: openfe
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====================================
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Welcome to the OpenFE documentation!
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====================================
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The **OpenFE** toolkit provides a free and open-source framework for alchemical free energy calculations.
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Using this toolkit you can plan, execute and analyse free energy calculations using a variety of methods.
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The Documentation serves as a rapid initiation, offering a brief overview of the software,
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including an introduction to the OpenFE Showcase and installation instructions.
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For a more in-depth understanding,
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the Tutorials illustrate the application of the package,
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while the User Guide describe the theoretical framework and structure of the package.
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The Cookbook supplies snippets of code for various minor tasks,
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and lastly, the API Reference provides a direct technical explanation of our code.
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**Useful Links**:
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`OpenFE Website <https://openfree.energy/>`__ |
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`Example Tutorial notebooks <https://github.com/OpenFreeEnergy/ExampleNotebooks/>`__ |
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`Source Repository <https://github.com/OpenFreeEnergy/openfe/>`__ |
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`Issues & Ideas <https://github.com/OpenFreeEnergy/openfe/issues/>`__
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.. grid:: 1 2 3 4
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:gutter: 3
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.. grid-item-card:: Try it out
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:img-top: _static/Rocket.svg
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:text-align: center
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:link: http://try.openfree.energy
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:link-type: url
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New to *OpenFE*? Start here and try it from your browser
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.. grid-item-card:: Installing OpenFE
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:img-top: _static/Download.svg
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:text-align: center
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:link: installation
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:link-type: doc
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Check out our installation guide to get it working on your machine!
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.. grid-item-card:: Available Protocols
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:img-top: _static/CLI.svg
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:text-align: center
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:link: guide/protocols/index
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:link-type: doc
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Documentation on available methods included in the openfe package
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.. grid-item-card:: Changelog
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:img-top: _static/Showcase.svg
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:text-align: center
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:link: CHANGELOG
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:link-type: doc
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Any notable changes in the package for each released version
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.. grid-item-card:: Tutorials
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:img-top: _static/Tutorial.svg
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:text-align: center
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:link: tutorials/index
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:link-type: doc
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Worked through examples of how to use the OpenFE toolkit
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.. grid-item-card:: User Guide
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:img-top: _static/UserGuide.svg
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:text-align: center
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:link: guide/index
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:link-type: doc
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Explanations of the underlying concepts behind the OpenFE toolkit
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.. grid-item-card:: Cookbook
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:img-top: _static/Cookbook.svg
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:text-align: center
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:link: cookbook/index
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:link-type: doc
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How-to guides for toolkit components
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.. grid-item-card:: API Reference
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:img-top: _static/API.svg
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:text-align: center
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:link: reference/index
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:link-type: doc
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Technical details on the toolkit's core methods and classes
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.. toctree::
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:maxdepth: 2
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:hidden:
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installation
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tutorials/index
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guide/index
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cookbook/index
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reference/index
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CHANGELOG
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Indices and tables
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------------------
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* :ref:`genindex`
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* :ref:`modindex`
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* :ref:`search`
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