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Support re-create a new calculation using a finished job. #634

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superstar54 opened this issue Mar 14, 2024 · 3 comments
Open

Support re-create a new calculation using a finished job. #634

superstar54 opened this issue Mar 14, 2024 · 3 comments
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enhancement New feature or request
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@superstar54
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Sometimes, the user wants to create a new calculation using the setting parameters from a finished job and adjust some parameters.

It would be very helpful if we could support it.

@superstar54 superstar54 added the enhancement New feature or request label Mar 14, 2024
@danielhollas
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btw: I am doing this by default in my app, by not resetting the workflow setup widgets at all when user presesess the reset button, since this seems like a fairly common use case.

@superstar54
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Thanks @danielhollas for the suggestion.

by not resetting the workflow setup widgets at all when user presesess the reset button,

Will this confuse the user?

Besides, users may not notice the overrides in advanced settings. Resetting everything is a safe action for the user. I would add a new button, like "Use this calculation as a template"

@danielhollas
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Yeah, my observation was that often a user might want to launch the same type of calculation on different molecules, so not resetting the widgets makes sense. But it might be confusing in the QeApp context.

@superstar54 superstar54 added this to the v2024.4.0 milestone Apr 3, 2024
@superstar54 superstar54 self-assigned this Apr 3, 2024
@superstar54 superstar54 modified the milestones: v2024.4.0, v2024.10.0 Apr 24, 2024
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