Single SOFT entity for structure resource #196
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #196 +/- ##
==========================================
- Coverage 75.45% 73.31% -2.15%
==========================================
Files 14 15 +1
Lines 546 637 +91
==========================================
+ Hits 412 467 +55
- Misses 134 170 +36
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
Expand species and assemblies Also, add all space_group* properties to the new entity.
CasperWA
force-pushed
the
cwa/close-195-minimize-soft-model
branch
from
128ce23 to
1235cf3
Compare
This reverts commit 1235cf3.
Move entities out of Python package to a top-level 'entities' folder. Implement convenience functions for parsing species and assemblies from a single entity instance. These are available to import from `oteapi_optimade`.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Closes #195
This PR slightly renames the Python API and adds a new SOFT7 entity to single-handedly describe an OPTIMADE structure resource.
This is at the cost of DLite support for this entity, due to the usage of the
dicttype (supported by SOFT7), and also a slight loss of semantics, as thedictproperty values will inevitably not be documented further.