CREST Solvation Shell: 'No (valid) solute file' because --chrg/--uhf precede --qcg

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@ohlincha is already working on this.

Since Nov 2, 2026.

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Description

bug

A CREST Solvation Shell run stops at once with ERROR STOP No (valid) solute file! exit.; the QCG input echo shows an empty solute.

Cause: CREST 3.0.2 drops the positional solute file when --chrg/--uhf come before --qcg. crest crest.xyz --gfn2 --chrg 0 --uhf 0 --qcg solvent.xyz --nsolv 1 fails; crest crest.xyz --qcg solvent.xyz --nsolv 1 --gfn2 --chrg 0 --uhf 0 reads the solute. The launch test's QCG probe called crest with --qcg first, so the deck's own order was never run.

Fix: the deck puts --qcg solvent.xyz --nsolv N --ensemble first.

Remaining: with Debian's xtb 6.7.1 the run then stops in the docking step (xtb dock output ends during the final optimisations, best.xyz empty, CREST: error while reading input coordinates). This is the abort the launch test already skips on. QCG needs an xtb that docks (upstream release build); to check, and the input check should warn when Solvation Shell is chosen with an xtb whose docking fails.

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