Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add external database IDs to summary #544

Merged
merged 2 commits into from
Sep 23, 2022
Merged

Add external database IDs to summary #544

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
6ffbabf
Add external database IDs to summary
Sep 23, 2022
8a921c7
Fix spglib req
Sep 23, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 7 additions & 1 deletion emmet-core/emmet/core/summary.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -404,6 +404,12 @@ class SummaryDoc(PropertyDoc):
True, description="Whether the material is theoretical.", source="provenance"
)

# External Database IDs

database_IDs: bool = Field(
None, description="External database IDs for this material.", source="provenance"
)

@classmethod
def from_docs(cls, material_id: MPID, **docs: Dict[str, Dict]):
"""Converts a bunch of summary docs into a SummaryDoc"""
Expand Down Expand Up @@ -513,7 +519,7 @@ def from_docs(cls, material_id: MPID, **docs: Dict[str, Dict]):
"has_reconstructed",
],
HasProps.oxi_states.value: ["possible_species"],
HasProps.provenance.value: ["theoretical"],
HasProps.provenance.value: ["theoretical", "database_IDs"],
HasProps.charge_density.value: [],
HasProps.eos.value: [],
HasProps.phonon.value: [],
Expand Down
2 changes: 1 addition & 1 deletion emmet-core/setup.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -32,7 +32,7 @@
"pydantic==1.10.2",
"pybtex~=0.24",
"typing-extensions>=3.7,<5.0",
"spglib<3.0.0",
"spglib<2.0.0",
],
extras_require={
"all": [
Expand Down