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More significant digits for coordinate files (coord and *.xyz) #118

Merged
merged 3 commits into from
Jan 30, 2025
Merged

More significant digits for coordinate files (coord and *.xyz) #118

merged 3 commits into from
Jan 30, 2025

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marcelmbn
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  • 14 instead of 7 significant digits for coord and *.xyz files written by get_xyz_str and get_coord_str
  • resolves issue with TURBOMOLE not detecting symmetry of rotations correctly (accuracy was just too low)

@marcelmbn marcelmbn added bug Something isn't working interface labels Jan 30, 2025
@marcelmbn marcelmbn self-assigned this Jan 30, 2025
@marcelmbn
adapt CHANGELOG.md
62176ba 
Signed-off-by: Marcel Müller <[email protected]>
@marcelmbn
fix coord file writing
70537d6 
Signed-off-by: Marcel Müller <[email protected]>
@marcelmbn marcelmbn linked an issue Jan 30, 2025 that may be closed by this pull request
Cn rotation not recognized by TURBOMOLE (prevents symmetric optimization) #117
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@marcelmbn marcelmbn merged commit 55ff200 into grimme-lab:main Jan 30, 2025
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@marcelmbn marcelmbn deleted the fix/cn_symmetry_with_tm branch January 30, 2025 12:07
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@jonathan-schoeps jonathan-schoeps jonathan-schoeps approved these changes

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Cn rotation not recognized by TURBOMOLE (prevents symmetric optimization)
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