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Improving handling of YAML#13

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aalexmmaldonado wants to merge 13 commits into
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yaml-imports
Draft

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

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@aalexmmaldonado

@aalexmmaldonado aalexmmaldonado commented Jun 26, 2025

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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

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@nacefguessaymi nacefguessaymi left a comment

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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
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Import string for CLI

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