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Simplify definition of counted parameters by computing them on the fly from definition. #975

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merged 16 commits into from
Sep 23, 2024

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VGPReys
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@VGPReys VGPReys commented Aug 14, 2024

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A solution to compute on the fly counted parameters, such as:

  • nfle
  • nncs (previously known as numncs)
  • ncXsym (previously known as numcXsym)
  • nsXsym (previously known as numsXsym)

Allows to remove one parameter from user configuration files.
Parameters are (and must still be) present in the defaults.yaml as hidden expertise level.

Related to #919
Closes #1029

@rvhonorato
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Check if this goes before, after or if it does not matter -> #969

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VGPReys commented Aug 22, 2024

Does not matter.
Could be merged before, as quite related.

@amjjbonvin
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Related to issue #919

Base automatically changed from flexseg to main September 12, 2024 15:08
@VGPReys VGPReys requested a review from a team September 17, 2024 10:27
@VGPReys VGPReys added yaml default parameters Anything related to the YAML configuration files for default parameters CNS Improvements in the CNS engine labels Sep 17, 2024
@VGPReys VGPReys changed the title Flexseg onthefly nfle Simplify definition of counted parameters by computing them on the fly from definition. Sep 17, 2024
@AljaLEngel AljaLEngel requested a review from a team September 17, 2024 11:58
sverhoeven added a commit to i-VRESSE/workflow-builder that referenced this pull request Sep 20, 2024
@sverhoeven
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Tried it out in the workflow builder, in the preview looks much cleaner when guru catalog is selected, emref is node is added and symmetry fieldset is expanded.

@VGPReys VGPReys merged commit c6b3f99 into main Sep 23, 2024
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@VGPReys VGPReys deleted the flexseg-onthefly-nfle branch September 23, 2024 09:49
@AljaLEngel AljaLEngel mentioned this pull request Sep 24, 2024
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Simplify definition of counted parameters
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