From 0929f37aae74e07ecaead2fa582760263edc29c1 Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Thu, 21 Nov 2024 18:01:21 +0000 Subject: [PATCH 1/3] Add more provider fields --- optimade.yaml | 22 ++++++++++++++++++++-- 1 file changed, 20 insertions(+), 2 deletions(-) diff --git a/optimade.yaml b/optimade.yaml index 5a97906..6b3707e 100644 --- a/optimade.yaml +++ b/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 From 9a6ef41fea028c563c8b83947e25a45e9a51c54e Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Thu, 21 Nov 2024 18:01:34 +0000 Subject: [PATCH 2/3] Use released optimade-maker --- .gitmodules | 3 --- archive-optimade-integration | 1 - requirements.txt | 1 + 3 files changed, 1 insertion(+), 4 deletions(-) delete mode 160000 archive-optimade-integration diff --git a/.gitmodules b/.gitmodules index 8d57903..1002703 100644 --- a/.gitmodules +++ b/.gitmodules @@ -1,6 +1,3 @@ [submodule "materials_discovery"] path = materials_discovery url = git@github.com:google-deepmind/materials_discovery -[submodule "archive-optimade-integration"] - path = archive-optimade-integration - url = git@github.com:materialscloud-org/archive-optimade-integration/ diff --git a/archive-optimade-integration b/archive-optimade-integration deleted file mode 160000 index 058b9e0..0000000 --- a/archive-optimade-integration +++ /dev/null @@ -1 +0,0 @@ -Subproject commit 058b9e02be34663cafbcfe5dc20954dfc60309d4 diff --git a/requirements.txt b/requirements.txt index 582381d..9a37576 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1 +1,2 @@ absl-py==2.0.0 +optimade-maker==0.3.0 From bdbd82c90afd1b8550b3c108a9247d42082c706a Mon Sep 17 00:00:00 2001 From: Matthew Evans Date: Thu, 21 Nov 2024 18:01:39 +0000 Subject: [PATCH 3/3] Update README --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index f0463ae..73a4229 100644 --- a/README.md +++ b/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