Most plugins there

docs/news/posts/2024-12-13.md

@@ -12,11 +12,39 @@ Dear users, we're happy to announce that we have recently crossed the 100-plugin
 the [AiiDA plugin registry](https://aiidateam.github.io/aiida-registry/). Among those are classics like
 [`aiida-quantumespresso`](https://github.com/aiidateam/aiida-quantumespresso/) and
 [`aiida-vasp`](https://github.com/aiidateam/aiida-vasp/), to drive the electronic structure codes we all know and love.
-However, did you know that there are various non research-domain specific plugins that core developers have created
+However, did you know that there are various non research-domain specific plugins that AiiDA developers have created
 over the years, which can extend AiiDA's core functionality?
 
 In today's post, we would therefore like to give you a short introduction to each of these plugins, and show you
-how and when you can incorporate them into your work, to make sure you'll get the most out of your AiiDA journey![^1]
+when you can incorporate them into your work, to make sure you'll get the most out of your AiiDA journey![^1]
+
+## Simplifying code execution and workflow creation
+
+### [`aiida-workgraph`](https://github.com/aiidateam/aiida-workgraph/)
+
+We've been making quite a bit of fuzz about this one in recent weeks already, as we're targeting a first, stable release
+for early next year (fingers crossed :crossed_fingers:). The `aiida-workgraph` provides a new, alternative way of construction workflows,
+in addition to the classical `WorkChain`.
+It comes with all the typical AiiDA features, like provenance tracking,
+checkpointing, caching, and remote execution, but provides a simpler syntax to construct workflows. This can be achieved
+by adding nodes (or `Tasks`, as we call them) and links, in equivalence to how one would typically build-up a graph. In
+this way, `aiida-workgraph` makes it
+simpler to quickly chain existing AiiDA components (`CalcJobs`, `WorkChains`, or other `WorkGraphs`) together, and even allows
+visualizing the flow of data via the different processes before the workflow is executed (through an interactive web GUI).
+As we're currently stabilizing the API, any feedback is valuable and helps us to polish the tool as best as we can until
+the release!
+You can read more about it on its [RTD page](https://aiida-workgraph.readthedocs.io/en/latest/), and find example `WorkGraphs` in [this repository](https://github.com/superstar54/workgraph-collections).
+
+### [`aiida-shell`](https://github.com/sphuber/aiida-shell/)
+
+Probably we don't have to talk too much about this one, as we covered it in depth in one of our recent
+[blog posts](https://aiida.net/news/posts/2024-11-01-aiida-shell.html).
+In a nutshell, `aiida-shell` allows you to run any executable (e.g., a shell script, python script, compiled binary,
+etc.) without the need for writing an entire plugin interface for it. Just plug it into the `launch_shell_job` function,
+and
+you're ready to rumble! If you eventually _do_ want to have a more sophisticated interface for your code or script, and
+you can't find one on the [AiiDA plugin registry](https://aiidateam.github.io/aiida-registry/),
+[this later section](#aiida-plugin-cutter) of the post might be interesting for you
 
 ## Enhancing high-throughput
 
@@ -28,17 +56,90 @@ about it [here](https://nccr-marvel.ch/highlights/AiiDA-hero-run-Alps)) can be o
 ### [`aiida-hyperqueue`](https://github.com/aiidateam/aiida-hyperqueue/)
 
 If you've ever run simulations on a high-performance computing (HPC) infrastructure, you're likely familiar with
-scheduling systems, such as
-
-## Simplifying code execution and workflow creation
+scheduling systems such as SLURM, SGE and PBSPro (for all of which AiiDA provides an interface, btw :wink:).  These are
+all mature projects that work well, but now imagine you find yourself in the situation (maybe you've already found
+yourself in it) that you have to run many, say, a couple thousand, small jobs. Utilizing one node for each job, these
+might finish quickly, but you have to queue for every single one of them.
+What the
+[HyperQueue scheduler](https://github.com/It4innovations/hyperqueue) allows you to do instead, is to submit a whole
+array of such jobs (say, 128 if you're working with a 128-core node), where each job runs on sub-node resources (1 CPU
+core per job in the given example). While, the jobs then take a bit longer (maybe a couple hours rather than a couple
+minutes), if they are small enough, that is probably still acceptable. However, as the whole array is submitted as one job
+through the scheduling system provided by the HPC, you only have to queue once, rather than 128 times!
+So if you ever need to run a lot of shorter simulations, make sure to give it a shot![^2]
 
 ## AiiDA setup
 
+### [`aiida-project`](https://github.com/aiidateam/aiida-project/)
+
+As we outlined in
+[another one of our recent blog posts](https://aiida.net/news/posts/2024-09-20-simpler-installation.html), since v2.0,
+we have significantly simplified the creation of an AiiDA profile. Still, if you find yourself juggling many different
+profiles on your machine, each with its own configuration, Python environment, and directory of setup files (e.g., for
+`Computer` and `Code` instances), it can become easy to mess things up.[^3]
+To help out with this, `aiida-project` encapsulates and automates the steps to create and switch between different
+projects using AiiDA, basically functioning as an _AiiDA project manager_. It creates the necessary directories and Python environments for you
+(via `pip` or `conda`) in standardized locations, and enables easy switching between projects.
+Installation is simple via `pipx`, and
+`uv` support is [coming soon](https://github.com/aiidateam/aiida-project/pull/28)!
+
+### [`aiida-code-registry`](https://github.com/aiidateam/aiida-code-registry/)
+
+In the previous paragraph, we mentioned storing setup files for `Computer` and `Code` instances in specific directories.
+Let's elaborate on this further:
+If you have interactively created such entities via `verdi computer setup` and `verdi code create` by filling
+in the prompts you are being asked on the command line (which is the route we usually mention in the tutorials), it might be worthwhile to
+export their configurations from the AiiDA database into YAML files.[^4]
+From these files, new instances can then be created by passing them to the above two commands via the `--config` flag.
+This allows you to re-use the configurations, make and track changes, and follow a Configuration-as-Code (CaC) approach.
+To facilitate this process, we maintain the `aiida-code-registry`[^5] as a collection of such configuration files, which
+can thus serve as a great way to share existing and start setting up new resources! If you don't find the national HPC
+your are using in the repository, and your configuration is somewhat transferable, feel free to make a PR — you
+might help out others!
+
 ## Miscellaneous
 
 
+### [`aiida-plugin-cutter`](https://github.com/aiidateam/aiida-plugin-cutter/)
+abc
+
+### [`aiida-pythonjob`](https://github.com/aiidateam/aiida-pythonjob/)
+
+### [`aiida-firecrest`](https://github.com/aiidateam/aiida-firecrest/)
+
+Initially part of th
+
+***
+
+As most of the plugins discussed in this post have been in use by many developers over the years, we now feel
+comfortable to promote them to a larger audience. Therefore, we added an
+[overview of the plugins](https://aiida.readthedocs.io/projects/aiida-core/en/latest/reference/core_plugins.html) to the
+RTD page of AiiDA, which is also linked to from a new panel of the
+[landing page](https://aiida.readthedocs.io/projects/aiida-core/en/latest/).
+
+***
+
+
 [^1]:
     Please note that, while core developers have been using these plugins for a while to enhance their own work with
     AiiDA, many of them are still in a development, pre-stable release phase. Therefore, use them at your own risk, and
-    please do provide us with your feedback so we can improve and stabilize these tools. As always, issues and PRs very
-    welcome!
+    please do provide us with your feedback so we can stabilize and improve them. As always, issues and PRs more than welcome!
+
+[^2]:
+    Bonus points because the tool is written in Rust! :crab:
+
+[^3]:
+    Forgetting to set the `$AIIDA_PATH` environment variable when switching profiles — we've all been there.
+
+[^4]:
+    Which can be easily achieved via `verdi computer export <computer pk|label|uuid>` and
+    `verdi code export <code pk|label|uuid>`.
+
+[^5]:
+    As written in the `README` of the
+    [`aiida-code-registry`](https://github.com/aiidateam/aiida-code-registry),
+    migration is eventually planned to the [`aiida-resource-registry`](https://github.com/aiidateam/aiida-resource-registry), which contains configuration
+    files for [AiiDAlab](https://github.com/aiidalab/). Currently, the migration is still hindered, as we use `jinja2`
+    fields for AiiDAlab, which are not yet supported for the creation of `Computer` and `Code` instances in `aiida-core`
+    (see open issue [here](https://github.com/aiidateam/aiida-core/issues/4680)). For now, it is good to keep an eye
+    open on both repositories, but we are planning to fix this soon!