24 lines
519 B
Bash
24 lines
519 B
Bash
#!/bin/bash -e
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lmpbin=$1
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if [ ! -f $lmpbin ]; then
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echo "LAMMPS binary '$lmpbin' is not a file"
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exit 1
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fi
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ref_out="plate_cap.csv"
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if [ ! -f $ref_out ]; then
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echo "Generating reference data"
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python3 plate_cap.py > $ref_out
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fi
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echo "Running Lammps inputs"
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rm -rf madelung.txt && touch madelung.txt
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for file in in.*; do
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printf "\n$file\n" >> madelung.txt
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rm -f out.csv inv.csv vec.csv
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$lmpbin -i $file &> /dev/null
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python3 eval.py $ref_out out.csv inv.csv vec.csv
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done
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cat madelung.txt
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