diff --git a/CHANGELOG.md b/CHANGELOG.md index 36ed67e2d8..a51a1320b0 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1378,7 +1378,7 @@ This command runs the `verdi` CLI using the currently loaded profile of the IPyt %verdi status ``` -See the [Basic Tutorial](docs/source/intro/tutorial.md) for example usage. +See the [Basic Tutorial](docs/source/tutorials/basic.md) for example usage. ### New `SqliteTempBackend` ✨ @@ -1403,7 +1403,7 @@ profile = load_profile( ) ``` -See the [Basic Tutorial](docs/source/intro/tutorial.md) for example usage. +See the [Basic Tutorial](docs/source/tutorials/basic.md) for example usage. ### Key Pull Requests diff --git a/docs/source/index.rst b/docs/source/index.rst index 7d75af8d51..b9a218b023 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -49,15 +49,15 @@ Welcome to AiiDA's documentation! To the installation guides - .. grid-item-card:: :fa:`info-circle;mr-1` Tutorial + .. grid-item-card:: :fa:`info-circle;mr-1` Tutorials :text-align: center :shadow: md - First time users: Get your feet wet with AiiDA basics! + Concrete step-by-step examples. +++++++++++++++++++++++++++++++++++++++++++++ - .. button-ref:: intro/tutorial + .. button-ref:: tutorials/index :ref-type: doc :click-parent: :expand: @@ -154,6 +154,7 @@ Welcome to AiiDA's documentation! :hidden: intro/index + tutorials/index howto/index topics/index reference/index diff --git a/docs/source/intro/about.rst b/docs/source/intro/about.rst deleted file mode 100644 index be0f2fa9ef..0000000000 --- a/docs/source/intro/about.rst +++ /dev/null @@ -1,20 +0,0 @@ -.. _intro:about: - -************* -What is AiiDA -************* - -AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data. - -AiiDA is built to support and streamline the four core pillars of the ADES model: Automation, Data, Environment, and Sharing (described `here `__). Some of the key features of AiiDA include: - -* **Workflows:** AiiDA allows to build and execute complex, auto-documenting workflows linked to multiple codes on local and remote computers. -* **High-throughput:** AiiDA's event-based workflow engine supports tens of thousands of processes per hour with full check-pointing. -* **Data provenance:** AiiDA automatically tracks and records inputs, outputs and metadata of all calculations and workflows in extensive provenance graphs that preserve the full lineage of all data. -* **Advanced queries:** AiiDA's query language enables fast graph queries on millions of nodes. -* **Plugin interface:** AiiDA can support via plugins any computational code and data analytics tool, data type, scheduler, connection mode, etc. (see `public plugin repository `__). -* **HPC interface:** AiiDA can seamlessly deal with heterogeneous and remote computing resources; it works with many schedulers out of the box (`SLURM `__, `PBS Pro `__, `torque `__, `SGE `__ or `LSF `__). -* **Open science:** AiiDA allows to export both full databases and selected subsets, to be shared with collaborators or made available and browsable online on the `Archive `__ and `Explore `__ sections of `Materials Cloud `__. -* **Open source:** AiiDA is released under the `MIT open-source license `__. - -See also the `list of AiiDA-powered scientific publications `__ and `testimonials from AiiDA users `__. diff --git a/docs/source/intro/get_started.rst b/docs/source/intro/get_started.rst index 3968f05715..52d1bb1e89 100644 --- a/docs/source/intro/get_started.rst +++ b/docs/source/intro/get_started.rst @@ -17,6 +17,7 @@ An AiiDA installation consists of three core components (plus any external codes install_system install_conda run_docker + installation .. _intro:install:setup: .. _intro:get_started:setup: diff --git a/docs/source/intro/index.rst b/docs/source/intro/index.rst index 2b0ccb908e..571dde9daf 100644 --- a/docs/source/intro/index.rst +++ b/docs/source/intro/index.rst @@ -2,11 +2,34 @@ Introduction ============ +.. _intro:about: + + +************* +What is AiiDA +************* + + +AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data. + +AiiDA is built to support and streamline the four core pillars of the ADES model: Automation, Data, Environment, and Sharing (described `here `__). Some of the key features of AiiDA include: + +* **Workflows:** AiiDA allows to build and execute complex, auto-documenting workflows linked to multiple codes on local and remote computers. +* **High-throughput:** AiiDA's event-based workflow engine supports tens of thousands of processes per hour with full check-pointing. +* **Data provenance:** AiiDA automatically tracks and records inputs, outputs and metadata of all calculations and workflows in extensive provenance graphs that preserve the full lineage of all data. +* **Advanced queries:** AiiDA's query language enables fast graph queries on millions of nodes. +* **Plugin interface:** AiiDA can support via plugins any computational code and data analytics tool, data type, scheduler, connection mode, etc. (see `public plugin repository `__). +* **HPC interface:** AiiDA can seamlessly deal with heterogeneous and remote computing resources; it works with many schedulers out of the box (`SLURM `__, `PBS Pro `__, `torque `__, `SGE `__ or `LSF `__). +* **Open science:** AiiDA allows to export both full databases and selected subsets, to be shared with collaborators or made available and browsable online on the `Archive `__ and `Explore `__ sections of `Materials Cloud `__. +* **Open source:** AiiDA is released under the `MIT open-source license `__. + +See also the `list of AiiDA-powered scientific publications `__ and `testimonials from AiiDA users `__. + + .. toctree:: :maxdepth: 1 - about get_started - installation - tutorial + ../tutorials/index + Cheat sheet troubleshooting diff --git a/docs/source/intro/tutorial.md b/docs/source/tutorials/basic.md similarity index 99% rename from docs/source/intro/tutorial.md rename to docs/source/tutorials/basic.md index d4be83217a..05bede4d50 100644 --- a/docs/source/intro/tutorial.md +++ b/docs/source/tutorials/basic.md @@ -21,8 +21,7 @@ execution: (tutorial:basic)= # Basic tutorial -Welcome to the AiiDA tutorial! -The goal of this tutorial is to give you a basic idea of how AiiDA helps you in executing data-driven workflows. +The goal of this tutorial is to give you an idea of how AiiDA helps you in executing data-driven workflows. At the end of this tutorial, you will know how to: - Store data in the database and subsequently retrieve it. @@ -36,7 +35,7 @@ If this is not the case, consult the {ref}`getting started page`. + + + + +.. grid:: 1 1 2 2 + :gutter: 3 + + .. grid-item-card:: :fa:`baby;mr-1` Basic tutorial + + .. button-ref:: tutorial:basic + :ref-type: ref + :click-parent: + :class: btn-link + + First time users: Get your feet wet with AiiDA! + + This tutorial provides an introductory overview of AiiDA, demonstrating how calculations and workflows are run and how the data they generate is automatically stored in a provenance graph. + + + .. grid-item-card:: :fa:`fire;mr-1` Additional tutorials + + `Additional tutorials `_ + + These tutorials were part of in-person hands-on workshops that have been organized since 2016. In addition to tutorials, they include Youtube videos of recorded presentations and demonstrations by the AiiDA team. + + + +.. toctree:: + :maxdepth: 1 + + basic + Additional tutorials