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Enable hyphen separated range of atoms to modify mass #1179

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merged 5 commits into from
Feb 5, 2025

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marcelmbn
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Refers to the following feature

Situation before

before, only single entries like:

$hess
modify mass: 12, 2.0, 3, 4.0
scale mass: 2, 1.5, 5, 6.0
$end

were possible.

Improvement

Hyphen-separated ranges of atoms can be read in, like:

$hess
scale mass: 12-50,2.0
modify mass: 1-3,400.0
$end

@marcelmbn marcelmbn added the enhancement New feature or request label Feb 5, 2025
@marcelmbn marcelmbn requested review from cplett and Albkat February 5, 2025 19:29
@marcelmbn marcelmbn self-assigned this Feb 5, 2025
@marvinfriede marvinfriede force-pushed the feat/atomlist_for_mass_scaling branch from 9d40ba7 to 81236d3 Compare February 5, 2025 21:23
marvinfriede
marvinfriede previously approved these changes Feb 5, 2025
Co-authored-by: Marvin Friede <[email protected]>
@marcelmbn
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Renamed ati to iat to prevent confusion with atom type. (Variable represents the numbered atom in the range from iat = 1,nat, and not the type of atom, i.e. the proton number)

marvinfriede
marvinfriede previously approved these changes Feb 5, 2025
@marcelmbn marcelmbn merged commit 91dbeea into grimme-lab:main Feb 5, 2025
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@marcelmbn marcelmbn deleted the feat/atomlist_for_mass_scaling branch February 5, 2025 22:41
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2 participants