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Docking: `--nfinal 0` flag is ignored when `--fast` is specified afterward

Open marvinfriede opened this issue 8 months ago • 0 comments

Describe the bug The --nfinal 0 flag is ignored when --fast is specified afterward.

To Reproduce

  • xtb dock mol.xyz mol.xyz --nfinal 0 --fast starts a GFN2 optimization.
  • xtb dock mol.xyz mol.xyz --fast --nfinal 0 correctly skips the optimization.
  • xtb dock mol.xyz mol.xyz --nfinal 0 correctly skips the optimization.

Expected behaviour Argument order should not have an effect.

Additional context Tested with a modified 6.7.1 version (41059b4).

marvinfriede avatar May 12 '25 09:05 marvinfriede