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Fix inconsistencies in ORCA interface #125

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marcelmbn
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  • opt_cycles can currently not be left out as it's always initialized with an integer and declaring None is not a viable option. Fixed.
  • NoSOSCF doesn't make sense in ORCA6.0.1, we should take the default instead.
  • SlowConv should only be added in specific cases (see issue Add option to read in simple keywords for ORCA #124)
  • SCF convergence should not be set to medium for geometry optimizations.

@marcelmbn marcelmbn added bug Something isn't working interface labels Feb 17, 2025
@marcelmbn marcelmbn self-assigned this Feb 17, 2025
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If you could look again into this one, this would be great! @jonathan-schoeps

Signed-off-by: Marcel Müller <[email protected]>
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Noticed bugs with this, without return statements, the settings will be overridden again.

@marcelmbn marcelmbn merged commit 43a21f8 into grimme-lab:main Feb 17, 2025
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@marcelmbn marcelmbn deleted the fix/ORCA_interface_inconsistencies branch February 17, 2025 16:52
@marcelmbn marcelmbn mentioned this pull request Feb 19, 2025
marcelmbn added a commit that referenced this pull request Feb 19, 2025
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