Add a first draft of the docs

README.md

@@ -16,13 +16,15 @@ and hosted as [OPTIMADE APIs](https://optimade.org), enabling enhanced data disc
 explorability.
 
 This prototype repository contains two Python packages that work towards this
-aim.
+aim, as well as example scripts for deployment.
 
 - `mc_optimade`: defines a config file format for annotating archives and registered the desired OPTIMADE entries, and a workflow for ingesting them and converting into OPTIMADE types using pre-existing parsers (e.g., ASE for structures). The archive is converted into an intermediate [OPTIMADE JSON Lines](https://github.com/Materials-Consortia/OPTIMADE/issues/471#issuecomment-1589274856) format that can be ingested into a database and used to serve a full OPTIMADE API.
 - `optimade_launch`: provides a platform for launching an OPTIMADE API server
 from such a JSON lines file. It does so using the
 [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools/)
 reference server implementation.
+- `mcloud_implementation`: A set of tools and configuration used to deploy the
+"archive watcher" and associated scrapers for MCA.
 
 ## Relevant links
 

src/mcloud_implementation/docs/index.md

@@ -0,0 +1,73 @@
+# Materials Cloud Archive OPTIMADE integration
+
+Users can now specify that their Materials Cloud Archive (MCA) submissions be
+hosted with an [OPTIMADE API](https://optimade.org), allowing structural data
+(and otherwise) to be queried by OPTIMADE clients.
+This makes any structural data more discoverable, as structures and their
+properties will be returned alongside queries to other major [data
+providers](https://www.optimade.org/providers-dashboard/), and additionally
+enables future programmatic re-use of the data.
+This approach has already found use in select cases where AiiDA graphs were
+exported and stored by MCA, and subsequently exposed with OPTIMADE APIs, but now
+the functionality can be used on many common data types such as those understood
+by [ASE](https://wiki.fysik.dtu.dk/ase/) and [pymatgen](https://pymatgen.org).
+
+To enable this for an MCA submission, users must provide an additional config
+file at the top-level of their submission, named `optimade.yml`.
+The contents of this file will instruct the MCA data pipelines to ingest data
+from supported formats, then create and expose a queryable database.
+The full config file format, with examples, is described in the
+[MCA-OPTIMADE integration GitHub repository](https://github.com/materialscloud-org/archive-optimade-integration/).
+
+## Example
+
+As a simple illustration of the functionality, let's say a user is submitting a
+.zip file containing Crystallographic Information Files (CIF) describing the
+outputs of some calculations, with a simple `.csv` file describing computed
+properties of those crystals.
+
+In this case, the config file first has to describe where the structural
+data can be found, e.g.,:
+
+```yaml
+entries:
+    - entry_type: structures
+      entry_paths:
+        - file: structures.zip
+          matches:
+            - structures/cifs/*.cif
+```
+
+Here, ASE will be used to parse the CIF files, and the
+[optimade-python-tools](https://github.com/Materials-Consortia/optimade-python-tools)
+library will be used to construct an OPTIMADE structure object.
+
+The location of the computed properties can then be defined in a similar way (continuing the `entries->entry_type` block):
+
+```yaml
+entries:
+  - entry_type: structures
+    property_paths:
+    - file:
+      matches:
+        - data/data.csv
+        - data/data2.csv
+```
+
+Finally, definitions for the properties found in the `.csv` files can be
+configured for enhanced sharing via OPTIMADE:
+
+```yaml
+entries:
+  - entry_type: structures
+    property_definitions:
+        - name: energy
+          title: Total energy per atom
+          description: The total energy per atom as computed by GGA-DFT.
+          unit: eV/atom
+          type: float
+```
+
+which will enable database queries over these properties, and easier re-use by other scientists.
+
+This full example, along with more complex examples, can be found on GitHub at [materialscloud-org/arcihve-optimade-integration](https://github.com/materialscloud-org/archive-optimade-integration/tree/main/src/mc_optimade/examples/folder_of_cifs).