Merge pull request #3 from ml-evs/ml-evs/use-optimade-maker

Add more GNome provider fields

.gitmodules

@@ -1,6 +1,3 @@
 [submodule "materials_discovery"]
 	path = materials_discovery
 	url = [email protected]:google-deepmind/materials_discovery
-[submodule "archive-optimade-integration"]
-	path = archive-optimade-integration
-	url = [email protected]:materialscloud-org/archive-optimade-integration/

README.md

@@ -1,12 +1,12 @@
 # optimade-gnome
 
-> ⚠️ Completely unofficial and separate from the deepmind work, use at your own risk, will probably only host it for a few months at most. ⚠️
+> ⚠️ Completely unofficial and separate from the deepmind work, use at your own risk. You should consult the data license on the deepmind repo for re-use limitations (CC-BY NC). ⚠️
 
-Taking some data from https://github.com/google-deepmind/materials_discovery and making it available as an OPTIMADE API, at least temporarily, at https://optimade-gnome.odbx.science. This only contains the PBE dataset for now.
+Taking some data from [google-deepmind/materials_discovery](https://github.com/google-deepmind/materials_discovery) and making it available as an [OPTIMADE API](http://optimade.org), at least temporarily, at https://optimade-gnome.odbx.science. This only contains the PBE dataset for now.
 
 The motivation is that this dataset can then be easily filtered by property and composition, returning structures that can be used by other labs (autonomous or otherwise), and also serendipitously, without needing to know which database to search in ahead of time.
 
-Uses https://github.com/Materials-Consortia/optimade-python-tools and https://github.com/materialscloud-org/archive-optimade-integration (to be released soon)
+Uses [optimade-python-tools](https://github.com/Materials-Consortia/optimade-python-tools) and [optimade-maker](https://github.com/materialscloud-org/optimade-maker).
 
 ## Process
 

optimade.yaml

@@ -22,11 +22,29 @@ entries:
       title: Formation energy per atom
       description: The formation energy of the material
       type: float
-      aliases: 
+      aliases:
         - Formation Energy Per Atom
     - name: decomposition_energy_per_atom
       title: Decomposition energy per atom
       description: The decomposition energy of the material
       type: float
-      aliases: 
+      aliases:
         - Decomposition Energy Per Atom
+    - name: bandgap
+      title: Gnome band gap
+      description: The DFT band gap computed at the PBE level
+      type: float
+      aliases:
+        - Bandgap
+    - name: space_group_it_number
+      title: Space group number
+      description: The space group number of the crystal
+      type: integer
+      aliases:
+        - Space Group Number
+    - name: space_group_symbol_hermann_mauguin
+      title: Space group symbol
+      description: The space group symbol of the crystal
+      type: string
+      aliases:
+        - Space Group

requirements.txt

@@ -1 +1,2 @@
 absl-py==2.0.0
+optimade-maker==0.3.0