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Deprecate fixed_atoms input. #89

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cpignedoli opened this issue Jul 5, 2022 · 1 comment
Open

Deprecate fixed_atoms input. #89

cpignedoli opened this issue Jul 5, 2022 · 1 comment
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@yakutovicha @cpignedoli
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the input "fixed atoms" is what we use up to now but in teh future it will be replaced by teh more general already present input "additional dictionaries"

aiida-nanotech-empa/aiida_nanotech_empa/workflows/cp2k/fragment_separation.py

Line 131 in 7c4c43c

spec.input(

@yakutovicha yakutovicha changed the title fixed atoms is deprecated Deprecate fixed_atoms input. Sep 7, 2022
@yakutovicha yakutovicha mentioned this issue Sep 7, 2022
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@cpignedoli
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blocked by #91

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Implement general constraints for CP2K nanotech-empa/aiida-nanotech-empa
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@yakutovicha @cpignedoli