Add ORCA UseSym checkbox and explicit option order - #34
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Signed-off-by: Javier Cerezo <javier.cerezo@um.es>
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ghutchis
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Aug 19, 2026
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Sorry, somehow I didn't get notifications on this repo. Looks good.
brockdyer03
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Just one small change, and you need to rerun write_orca_options.py since the version produced with it doesn't match the options.toml file.
| solvent = opts["Solvent"] | ||
| disp = opts["basic_disp_corr"] | ||
| print_mos: bool = opts["basic_print_mos"] | ||
| use_symmetry: bool = opts["basic_use_symmetry"] |
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Prefer formatting with equals signs aligned like the rest of the block above and below this.
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Rerun the write_orca_options.py script. This file is just slightly out-of-date with the contents that are in this PR.
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Added UseSym keyword to accepted simple keywords and added
and a checkbox to add it to the input
NOTE: the order keyword in the options.toml has been added for
basic tab in order to ensure that the checkbox does not fall to the
bottom of the tab
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