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fix run.sh: explicit density list and fix output path #74

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V-Francois merged 1 commit into from
Apr 13, 2026
Merged

fix run.sh: explicit density list and fix output path #74

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12 changes: 6 additions & 6 deletions examples/ortho-terphenyl/1-create-config-right-density/run.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -2,15 +2,15 @@

uv run --script create-initial-config.py

density=0.2
densities=(0.2 0.22 0.24 0.27 0.30 0.33 0.36 0.40 0.44 0.48 0.53 0.58 0.64 0.70 0.77 0.85 0.93 1.02 1.12 1.2)

while (( $(echo "$density < 1.2" | bc -l ) ))
for density in "${densities[@]}"
do
echo "Density" $density

sed "s/DENSITY/$density/" params-template.toml > params.toml
particlesmc params.toml
cp trajectories/1/lastframe.xyz inputframe.xyz

density=$(echo "$density" | awk '{printf "%f", $1 * 1.1}')
cp chains/1/lastframe.xyz inputframe.xyz
echo "Done density: $density"
done

echo "Final density: $density"
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