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BespokeFit interface

Open jthorton opened this issue 1 year ago • 2 comments
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Could we make it easier for users of the CLI to use bespoke force fields by extending the CLI to use a local bespoke force field in the protocol?

jthorton avatar Oct 21 '24 15:10 jthorton

I think being able to manually pass a serialized FF would be great.

It might be a good idea to widen the scope here - i.e. "passing additional input data" to the CLI could be a great long term goal. I don't have anything specific here rather an unspecific "it would be great if Protocols could be passed extra input files they might need".

IAlibay avatar Oct 22 '24 09:10 IAlibay

in group conversation, we discussed that this would be a good option for a cli plug-in.

atravitz avatar Oct 29 '24 15:10 atravitz