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https://github.com/pfloos/quack
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rm unnecessary files
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lburth
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submission_scripts/.gitignore
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0
submission_scripts/.gitignore
vendored
@ -1,37 +0,0 @@
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#!/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="$QUACK_ROOT/submission_scripts/submit_script_eta_scan.sh"
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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" > "$QUACK_ROOT/input/eta_opt.dat"
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# Submit job and capture job ID
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job_id=$(sbatch --parsable "$job_script")
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echo "Submitted job $job_id"
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# Wait for job to finish
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while squeue -j "$job_id" > /dev/null 2>&1 && squeue -j "$job_id" | grep -q "$job_id"; do
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sleep 10 # Check every 10 seconds
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done
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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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@ -1,22 +0,0 @@
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# RHF UHF GHF ROHF HFB cRHF
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F F F F F F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS CIS(D) CID CISD FCI
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F F F F F
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# phRPA phRPAx crRPA ppRPA
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F F F F
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# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
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F F F F F F
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# G0W0 evGW qsGW ufG0W0 ufGW
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F F F F F
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# G0T0pp evGTpp qsGTpp ufG0T0pp
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F F F F
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# G0T0eh evGTeh qsGTeh
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F F F
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# Rtest Utest Gtest
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F F F
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@ -1,24 +0,0 @@
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# RHF UHF GHF ROHF HFB cRHF
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T F F F F F
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# MP2 MP3
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F F
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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# drCCD rCCD crCCD lCCD
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F F F F
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# CIS CIS(D) CID CISD FCI
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F F F F F
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# phRPA phRPAx crRPA ppRPA
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F F F F
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# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
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F F F F F F
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# G0W0 evGW qsGW ufG0W0 ufGW
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T F F F F
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# G0T0pp evGTpp qsGTpp ufG0T0pp
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F F F F
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# G0T0eh evGTeh qsGTeh
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F F F
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# cG0W0 cG0F2
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F F
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# Rtest Utest Gtest
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F F F
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@ -1,20 +0,0 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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256 0.00001 5 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# LR: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F F F T
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# HFB: temperature sigma chem_pot_HF restart_HFB
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0.05 1.00 T F
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@ -1,20 +0,0 @@
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# HF: maxSCF thresh DIIS guess mix shift stab search
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1000 0.00000001 3 1 0.0 0.0 F F
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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64 0.00001 5
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# LR: TDA singlet triplet
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F T T
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# GF: maxSCF thresh DIIS lin eta renorm reg
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256 0.00001 5 F 0.0 0 F
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# GW: maxSCF thresh DIIS lin eta TDA_W reg
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256 0.00000001 5 F 0.0 F F
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# GT: maxSCF thresh DIIS lin eta TDA_T reg
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256 0.00001 5 F 0.0 F F
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# ACFDT: AC Kx XBS
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F F T
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# BSE: phBSE phBSE2 ppBSE dBSE dTDA
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F F F F T
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# HFB: temperature sigma chem_pot_HF restart_HFB
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0.05 1.00 T F
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@ -1,41 +0,0 @@
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#!/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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@ -1,22 +0,0 @@
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#!/bin/bash
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#SBATCH --job-name="eta_scan"
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#SBATCH --nodes=1
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#SBATCH --mem-per-cpu=32000
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ulimit -s unlimited
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source ~/.bashrc
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echo "$eta" > "$QUACK_ROOT/input/eta_opt.dat"
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workdir=workdir$eta
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mkdir $workdir
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cp -r input $workdir/input
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cp -r basis $workdir/basis
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cp -r cap_integrals $workdir/cap_integrals
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cap -r mol $workdir/mol
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cap -r cap_data $workdir/cap_data
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basis="aug-cc-pvtz+3s3p3d_CO"
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molecule="COX"
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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echo "eta = "
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cat ./input/eta_opt.dat
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis --working_dir $working_dir
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@ -1,9 +0,0 @@
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#! /bin/bash
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cp ./methods.test ../input/methods
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cp ./options.test ../input/options
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basis=$2
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molecule=$1
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis
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@ -1,12 +0,0 @@
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#!/bin/bash
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#SBATCH --nodes=1
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#SBATCH --mem-per-cpu=32000
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ulimit -s unlimited
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source ~/.bashrc
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cp ./methods.test ../input/methods
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cp ./options.test ../input/options
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basis="aug-cc-pvtz+3s3p3d_N2"
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molecule="N2X"
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis
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@ -1,16 +0,0 @@
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#!/bin/bash
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#SBATCH --job-name="eta_scan"
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#SBATCH --nodes=1
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#SBATCH --mem-per-cpu=32000
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ulimit -s unlimited
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source ~/.bashrc
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cp ./methods.test ../input/methods
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cp ./options.test ../input/options
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basis="aug-cc-pvtz+3s3p3d_CO"
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molecule="COX"
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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echo "eta = "
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cat ./input/eta_opt.dat
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis
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