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GXTBConfig #104

Merged
merged 4 commits into from
Jan 14, 2025
Merged

GXTBConfig #104

merged 4 commits into from
Jan 14, 2025

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marcelmbn
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  • introducing a full config class for the g-xTB engine
  • possibility of checking number of SCF cycles with g-xTB

@marcelmbn
add real config class for g-xTB
8d61b96 
Signed-off-by: Marcel Mueller <[email protected]>
@marcelmbn
add SCF cycles check for g-xTB
c9e86b3 
Signed-off-by: Marcel Mueller <[email protected]>
@marcelmbn
adapt CHANGELOG.md accordingly
0f87c66 
Signed-off-by: Marcel Mueller <[email protected]>
@marcelmbn
strip whitespace
9b84c46 
Signed-off-by: Marcel Mueller <[email protected]>
@marcelmbn marcelmbn added the enhancement New feature or request label Jan 13, 2025
@marcelmbn marcelmbn self-assigned this Jan 13, 2025
@marcelmbn marcelmbn merged commit a2684a5 into grimme-lab:main Jan 14, 2025
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@marcelmbn marcelmbn deleted the dev/gxtb_config branch January 14, 2025 09:16
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@jonathan-schoeps jonathan-schoeps jonathan-schoeps approved these changes

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@marcelmbn @jonathan-schoeps