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Docking: `--nfinal 0` flag is ignored when `--fast` is specified afterward
Describe the bug
The --nfinal 0 flag is ignored when --fast is specified afterward.
To Reproduce
-
xtb dock mol.xyz mol.xyz --nfinal 0 --faststarts a GFN2 optimization. -
xtb dock mol.xyz mol.xyz --fast --nfinal 0correctly skips the optimization. -
xtb dock mol.xyz mol.xyz --nfinal 0correctly skips the optimization.
Expected behaviour Argument order should not have an effect.
Additional context Tested with a modified 6.7.1 version (41059b4).