constrain all atoms #928
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constrain all atoms #928
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awvwgk
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Dec 14, 2023
| @@ -452,12 +452,19 @@ subroutine set_constr(env,key,val,nat,at,idMap,xyz) | |||
| potset%pos%n = size(list) | |||
| case('atoms') | |||
| call atl%new(val) | |||
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Should this only be done if the value is not all?
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
MtoLStoN
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Jan 23, 2024
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gorges97
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Mar 27, 2024
Signed-off-by: albert <92109627+Albkat@users.noreply.github.com> Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
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add option to constrain all atoms: