Skip to content

Improving handling of YAML#13

Draft
aalexmmaldonado wants to merge 13 commits intomainfrom
yaml-imports
Draft

Improving handling of YAML#13
aalexmmaldonado wants to merge 13 commits intomainfrom
yaml-imports

Conversation

@aalexmmaldonado
Copy link
Collaborator

@aalexmmaldonado aalexmmaldonado commented Jun 26, 2025

There have been some inconsistencies with the command line interface where we are unable to instantiate a class such as AmberTopoGen for the engine in SimlifyConfig. This PR introduces a root import YAML keyword so we can instantiate classes and set them on our SimlifyConfig. For example, we should now be able to include this in our YAML config files.

import:
  engine: simlify.simulations.amber.topo.AmberTopoGen

Fixes #12 #17

@codecov
Copy link

codecov bot commented Jun 26, 2025

Welcome to Codecov 🎉

Once you merge this PR into your default branch, you're all set! Codecov will compare coverage reports and display results in all future pull requests.

Thanks for integrating Codecov - We've got you covered ☂️

Copy link
Contributor

@nacefguessaymi nacefguessaymi left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Looks like this imported the YAML file.
I think ff needs to be read from the YAML file as well. Still getting the AmberTopoGen has no attribute 'ff' error.

@aalexmmaldonado aalexmmaldonado marked this pull request as draft July 11, 2025 19:03
@aalexmmaldonado aalexmmaldonado deleted the yaml-imports branch August 7, 2025 16:35
@aalexmmaldonado aalexmmaldonado restored the yaml-imports branch August 7, 2025 16:35
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

Import string for CLI

2 participants