From 18cd74e6d97d6c1f9f1b70db338359d858278f0d Mon Sep 17 00:00:00 2001 From: Christoph Plett Date: Wed, 22 Apr 2026 09:57:45 +0200 Subject: [PATCH] Fixing xtb wrapper Signed-off-by: Christoph Plett --- src/oet/calculator/xtb.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/src/oet/calculator/xtb.py b/src/oet/calculator/xtb.py index d0f26a3..3e375f5 100755 --- a/src/oet/calculator/xtb.py +++ b/src/oet/calculator/xtb.py @@ -113,7 +113,10 @@ def run_xtb( calc_data: CalculationData Object with calculation data for the run """ - args += [ + # Set up a list of command-line arguments for the xtb program. + # For the xtb package, not all additional command-line arguments (e.g., specifying a solvation model) + # can be passed before the structure input, so pass the additional args at the end. + args = [ str(i) for i in [ calc_data.xyzfile, @@ -124,7 +127,7 @@ def run_xtb( "--namespace", calc_data.basename, ] - ] + ] + args nue = mult_to_nue(calc_data.mult) if nue: args += ["-u", str(nue)]