mirror of
https://github.com/pfloos/quack
synced 2025-05-06 15:14:55 +02:00
42 lines
951 B
Bash
Executable File
42 lines
951 B
Bash
Executable File
#!/bin/bash
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# Starting, ending, and step size
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eta_start=0.00005
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eta_end=0.007
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eta_step=0.00005
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# Job script name
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job_script="./parallel_submit_script_eta_scan.sh"
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cp -r $QUACK_ROOT/cap_integrals .
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cp -r $QUACK_ROOT/cap_data .
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cp -r $QUACK_ROOT/basis .
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cp -r $QUACK_ROOT/input .
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cp -r $QUACK_ROOT/mol .
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cp methods.test input/methods
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cp options.test input/options
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# Number format for eta
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format="%.6f"
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# Function to compare floating point values
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float_ge() { awk -v n1="$1" -v n2="$2" 'BEGIN {exit !(n1 >= n2)}'; }
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eta=$eta_start
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while float_ge "$eta_end" "$eta"; do
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echo "Running with eta = $eta"
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# Write eta to eta_opt.dat (adjust if more complex format is needed)
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echo "$eta" > "./input/eta_opt.dat"
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# Submit job and capture job ID
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job_id=$(sbatch --parsable "$job_script")
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echo "Submitted job $job_id"
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sleep 10
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# Increase eta
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eta=$(awk -v a="$eta" -v s="$eta_step" 'BEGIN {printf "%.6f", a + s}')
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done
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