Change request #2842

Make edisp a query parameter

Added by Tibaldo Luigi almost 6 years ago. Updated almost 6 years ago.

Status:ClosedStart date:02/22/2019
Priority:NormalDue date:
Assigned To:Knödlseder Jürgen% Done:

100%

Category:-
Target version:1.6.0
Duration:

Description

Right now many users don’t apply energy dispersion in their 3D analyses without being aware of doing so because edisp is a hidden parameter.
Perhaps if we made it a mandatory query parameter this would help to raise awareness? There could be a short warning in the parameter description printed on screen by the CLI to warn that using energy dispersion is computing intensive to compensate for the fact that users may get stuck in long calculations without intending to do so.

Recurrence

No recurrence.

History

#1 Updated by Knödlseder Jürgen almost 6 years ago

One side effect of changing the parameter from hidden to automatic is that many scripts won’t work anymore. The question is: do we want to do this now, or should we defer it to a later release?

#2 Updated by Tibaldo Luigi almost 6 years ago

Probably delay to a further release, it does not seem like a good moment now. Maybe we can add a warning as suggested by Alejandra for the time being?

#3 Updated by Knödlseder Jürgen almost 6 years ago

  • Status changed from New to In Progress
  • % Done changed from 0 to 50

I added the following warning to the log file for tools or scripts that have an edisp parameter:

2019-03-06T13:59:54: WARNING: Energy dispersion will *NOT* be considered for the computation. To consider
2019-03-06T13:59:54:          energy dispersion, please set the "edisp" parameter to "yes". Be aware that
2019-03-06T13:59:54:          using energy dispersion will considerably slow down the computations.

#4 Updated by Knödlseder Jürgen almost 6 years ago

  • Status changed from In Progress to Closed
  • % Done changed from 50 to 100

Merged into devel.

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