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constrain all atoms #928

Merged
merged 1 commit into from
Jan 25, 2024
Merged

constrain all atoms #928

merged 1 commit into from
Jan 25, 2024

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Albkat
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@Albkat Albkat commented Dec 12, 2023

add option to constrain all atoms:

$constrain
    atoms: all``

@Albkat Albkat mentioned this pull request Dec 12, 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>
@Albkat Albkat linked an issue Jan 25, 2024 that may be closed by this pull request
@Albkat Albkat merged commit 803bc69 into grimme-lab:main Jan 25, 2024
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gorges97 pushed a commit to gorges97/xtb that referenced this pull request 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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Constraint Options
3 participants