Added support for NonTransformations
#270
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
- `network_tyk2` now includes NonTransformations on all ChemicalSystems - Added a helper method to `integration/conftest.py` to get the first instance of a Transformation or a NonTransformation - New fixture `nontransformation` - Updated Cypher queries relating to Transformations to `|` with NonTransformations
* Transformations are now sorted by their GufeKeys, and filter out NonTransformations when setting up n4js_preloaded actioned tasks. * `get_edge_type` helper method in integration/conftest.py also sorts by GufeKey so we know we are getting the same ordering
dotsdl
approved these changes
Apr 23, 2024
There was a problem hiding this comment.
Looks great @ianmkenney! Just one note; merge when satisfied!
| @@ -888,7 +888,10 @@ def query_transformations(self, *, name=None, key=None, scope: Scope = Scope()): | |||
| """Query for `Transformation`\s matching given attributes.""" | |||
| additional = {"name": name} | |||
| return self._query( | |||
| qualname="Transformation", additional=additional, key=key, scope=scope | |||
| qualname="Transformation|NonTransformation", | |||
alchemiscale/validators.py
Outdated
| @@ -4,7 +4,7 @@ | |||
|
|
|||
| """ | |||
|
|
|||
| from gufe import AlchemicalNetwork, Transformation | |||
| from gufe import AlchemicalNetwork, Transformation, NonTransformation | |||
There was a problem hiding this comment.
You can drop this NonTransformation import; unused.
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Outdated suggestions cannot be applied.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.
This PR closes #110. The default
network_tyk2fixture now includesNonTransformations on allChemicalSystems. All Cypher queries involvingTransformations now also includeNonTransformations. Self loop validation now only runs when the transformation is of typeTransformation.