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1 parent 6328876 commit 67ffc26Copy full SHA for 67ffc26
scripts/calvados3.sh
@@ -3,13 +3,13 @@
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example=$(basename "$0" .sh)
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cd examples/${example}
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-RUST_LOG="Info" cargo run --release \
+RUST_LOG="Debug" cargo run --release \
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-- scan \
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-1 4lzt.xyz \
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-2 4lzt.xyz \
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--rmin 24 --rmax 80 --dr 0.5 \
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--top topology.yaml \
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- --resolution 0.5 \
+ --resolution 0.7 \
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--cutoff 1000 \
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--molarity 0.05 \
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--temperature 298.15
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