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RFE Protocol - disallow mappings instead on the fly fixing constrained bond mappings #1021

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IAlibay opened this issue Nov 19, 2024 · 2 comments
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@IAlibay
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IAlibay commented Nov 19, 2024

For v2.0 - we should consider just failing when a constrained bond is encountered and should be demapped.

@atravitz atravitz added this to the v2.0.0 milestone Nov 19, 2024
@mikemhenry
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Since we know the protocol at network generation time, I think the error or warning should be raised at that point so you don't get an error at runtime when you submit a job to an HPC queue.

@jthorton
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jthorton commented Nov 20, 2024

I agree we want to fail early, I would love to have some validation run when constructing a Transformation so we know it at least has a valid setup and will attempt to run. I think requiring each protocol to have a validate method that is called during the construction of the Transformation should be flexible enough for many of these issues. The Transformation could also handle a lot of general validation of the components before performing protocol specific validation.

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