From 3d8ad6661cdd3a34902f83827a92bf437afd42ac Mon Sep 17 00:00:00 2001 From: lburth Date: Wed, 30 Apr 2025 16:14:36 +0200 Subject: [PATCH] rm unnecessary files --- submission_scripts/.gitignore | 0 submission_scripts/eta_scan.sh | 37 ----------------- submission_scripts/methods.default | 22 ---------- submission_scripts/methods.test | 24 ----------- submission_scripts/options.default | 20 --------- submission_scripts/options.test | 20 --------- submission_scripts/parallel_eta_scan.sh | 41 ------------------- .../parallel_submit_script_eta_scan.sh | 22 ---------- submission_scripts/run_test.sh | 9 ---- submission_scripts/submit_script.sh | 12 ------ submission_scripts/submit_script_eta_scan.sh | 16 -------- 11 files changed, 223 deletions(-) delete mode 100644 submission_scripts/.gitignore delete mode 100755 submission_scripts/eta_scan.sh delete mode 100644 submission_scripts/methods.default delete mode 100644 submission_scripts/methods.test delete mode 100644 submission_scripts/options.default delete mode 100644 submission_scripts/options.test delete mode 100755 submission_scripts/parallel_eta_scan.sh delete mode 100755 submission_scripts/parallel_submit_script_eta_scan.sh delete mode 100755 submission_scripts/run_test.sh delete mode 100755 submission_scripts/submit_script.sh delete mode 100755 submission_scripts/submit_script_eta_scan.sh diff --git a/submission_scripts/.gitignore b/submission_scripts/.gitignore deleted file mode 100644 index e69de29..0000000 diff --git a/submission_scripts/eta_scan.sh b/submission_scripts/eta_scan.sh deleted file mode 100755 index 329f310..0000000 --- a/submission_scripts/eta_scan.sh +++ /dev/null @@ -1,37 +0,0 @@ -#!/bin/bash - -# Starting, ending, and step size -eta_start=0.00005 -eta_end=0.007 -eta_step=0.00005 - -# Job script name -job_script="$QUACK_ROOT/submission_scripts/submit_script_eta_scan.sh" - -# Number format for eta -format="%.6f" - -# Function to compare floating point values -float_ge() { awk -v n1="$1" -v n2="$2" 'BEGIN {exit !(n1 >= n2)}'; } - -eta=$eta_start -while float_ge "$eta_end" "$eta"; do - - echo "Running with eta = $eta" - - # Write eta to eta_opt.dat (adjust if more complex format is needed) - echo "$eta" > "$QUACK_ROOT/input/eta_opt.dat" - - # Submit job and capture job ID - job_id=$(sbatch --parsable "$job_script") - echo "Submitted job $job_id" - - # Wait for job to finish - while squeue -j "$job_id" > /dev/null 2>&1 && squeue -j "$job_id" | grep -q "$job_id"; do - sleep 10 # Check every 10 seconds - done - - # Increase eta - eta=$(awk -v a="$eta" -v s="$eta_step" 'BEGIN {printf "%.6f", a + s}') -done - diff --git a/submission_scripts/methods.default b/submission_scripts/methods.default deleted file mode 100644 index 907690d..0000000 --- a/submission_scripts/methods.default +++ /dev/null @@ -1,22 +0,0 @@ -# RHF UHF GHF ROHF HFB cRHF - F F F F F F -# MP2 MP3 - F F -# CCD pCCD DCD CCSD CCSD(T) - F F F F F -# drCCD rCCD crCCD lCCD - F F F F -# CIS CIS(D) CID CISD FCI - F F F F F -# phRPA phRPAx crRPA ppRPA - F F F F -# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 - F F F F F F -# G0W0 evGW qsGW ufG0W0 ufGW - F F F F F -# G0T0pp evGTpp qsGTpp ufG0T0pp - F F F F -# G0T0eh evGTeh qsGTeh - F F F -# Rtest Utest Gtest - F F F diff --git a/submission_scripts/methods.test b/submission_scripts/methods.test deleted file mode 100644 index a1df863..0000000 --- a/submission_scripts/methods.test +++ /dev/null @@ -1,24 +0,0 @@ -# RHF UHF GHF ROHF HFB cRHF - T F F F F F -# MP2 MP3 - F F -# CCD pCCD DCD CCSD CCSD(T) - F F F F F -# drCCD rCCD crCCD lCCD - F F F F -# CIS CIS(D) CID CISD FCI - F F F F F -# phRPA phRPAx crRPA ppRPA - F F F F -# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3 - F F F F F F -# G0W0 evGW qsGW ufG0W0 ufGW - T F F F F -# G0T0pp evGTpp qsGTpp ufG0T0pp - F F F F -# G0T0eh evGTeh qsGTeh - F F F -# cG0W0 cG0F2 - F F -# Rtest Utest Gtest - F F F diff --git a/submission_scripts/options.default b/submission_scripts/options.default deleted file mode 100644 index 1a1be58..0000000 --- a/submission_scripts/options.default +++ /dev/null @@ -1,20 +0,0 @@ -# HF: maxSCF thresh DIIS guess mix shift stab search - 256 0.00001 5 1 0.0 0.0 F F -# MP: reg - F -# CC: maxSCF thresh DIIS - 64 0.00001 5 -# LR: TDA singlet triplet - F T T -# GF: maxSCF thresh DIIS lin eta renorm reg - 256 0.00001 5 F 0.0 0 F -# GW: maxSCF thresh DIIS lin eta TDA_W reg - 256 0.00001 5 F 0.0 F F -# GT: maxSCF thresh DIIS lin eta TDA_T reg - 256 0.00001 5 F 0.0 F F -# ACFDT: AC Kx XBS - F F T -# BSE: phBSE phBSE2 ppBSE dBSE dTDA - F F F F T -# HFB: temperature sigma chem_pot_HF restart_HFB - 0.05 1.00 T F diff --git a/submission_scripts/options.test b/submission_scripts/options.test deleted file mode 100644 index bac2acf..0000000 --- a/submission_scripts/options.test +++ /dev/null @@ -1,20 +0,0 @@ -# HF: maxSCF thresh DIIS guess mix shift stab search - 1000 0.00000001 3 1 0.0 0.0 F F -# MP: reg - F -# CC: maxSCF thresh DIIS - 64 0.00001 5 -# LR: TDA singlet triplet - F T T -# GF: maxSCF thresh DIIS lin eta renorm reg - 256 0.00001 5 F 0.0 0 F -# GW: maxSCF thresh DIIS lin eta TDA_W reg - 256 0.00000001 5 F 0.0 F F -# GT: maxSCF thresh DIIS lin eta TDA_T reg - 256 0.00001 5 F 0.0 F F -# ACFDT: AC Kx XBS - F F T -# BSE: phBSE phBSE2 ppBSE dBSE dTDA - F F F F T -# HFB: temperature sigma chem_pot_HF restart_HFB - 0.05 1.00 T F diff --git a/submission_scripts/parallel_eta_scan.sh b/submission_scripts/parallel_eta_scan.sh deleted file mode 100755 index ae03677..0000000 --- a/submission_scripts/parallel_eta_scan.sh +++ /dev/null @@ -1,41 +0,0 @@ -#!/bin/bash - -# Starting, ending, and step size -eta_start=0.00005 -eta_end=0.007 -eta_step=0.00005 - -# Job script name -job_script="./parallel_submit_script_eta_scan.sh" -cp -r $QUACK_ROOT/cap_integrals . -cp -r $QUACK_ROOT/cap_data . -cp -r $QUACK_ROOT/basis . -cp -r $QUACK_ROOT/input . -cp -r $QUACK_ROOT/mol . -cp methods.test input/methods -cp options.test input/options - -# Number format for eta -format="%.6f" - -# Function to compare floating point values -float_ge() { awk -v n1="$1" -v n2="$2" 'BEGIN {exit !(n1 >= n2)}'; } - -eta=$eta_start -while float_ge "$eta_end" "$eta"; do - - echo "Running with eta = $eta" - - # Write eta to eta_opt.dat (adjust if more complex format is needed) - echo "$eta" > "./input/eta_opt.dat" - - # Submit job and capture job ID - job_id=$(sbatch --parsable "$job_script") - echo "Submitted job $job_id" - - sleep 10 - - # Increase eta - eta=$(awk -v a="$eta" -v s="$eta_step" 'BEGIN {printf "%.6f", a + s}') -done - diff --git a/submission_scripts/parallel_submit_script_eta_scan.sh b/submission_scripts/parallel_submit_script_eta_scan.sh deleted file mode 100755 index 5d935b6..0000000 --- a/submission_scripts/parallel_submit_script_eta_scan.sh +++ /dev/null @@ -1,22 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="eta_scan" -#SBATCH --nodes=1 -#SBATCH --mem-per-cpu=32000 - -ulimit -s unlimited -source ~/.bashrc -echo "$eta" > "$QUACK_ROOT/input/eta_opt.dat" -workdir=workdir$eta -mkdir $workdir -cp -r input $workdir/input -cp -r basis $workdir/basis -cp -r cap_integrals $workdir/cap_integrals -cap -r mol $workdir/mol -cap -r cap_data $workdir/cap_data -basis="aug-cc-pvtz+3s3p3d_CO" -molecule="COX" -cp ../cap_integrals/$basis ../int/CAP.dat -cd .. -echo "eta = " -cat ./input/eta_opt.dat -python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis --working_dir $working_dir diff --git a/submission_scripts/run_test.sh b/submission_scripts/run_test.sh deleted file mode 100755 index 390046a..0000000 --- a/submission_scripts/run_test.sh +++ /dev/null @@ -1,9 +0,0 @@ -#! /bin/bash - -cp ./methods.test ../input/methods -cp ./options.test ../input/options -basis=$2 -molecule=$1 -cp ../cap_integrals/$basis ../int/CAP.dat -cd .. -python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis diff --git a/submission_scripts/submit_script.sh b/submission_scripts/submit_script.sh deleted file mode 100755 index 7c94fd2..0000000 --- a/submission_scripts/submit_script.sh +++ /dev/null @@ -1,12 +0,0 @@ -#!/bin/bash -#SBATCH --nodes=1 -#SBATCH --mem-per-cpu=32000 -ulimit -s unlimited -source ~/.bashrc -cp ./methods.test ../input/methods -cp ./options.test ../input/options -basis="aug-cc-pvtz+3s3p3d_N2" -molecule="N2X" -cp ../cap_integrals/$basis ../int/CAP.dat -cd .. -python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis diff --git a/submission_scripts/submit_script_eta_scan.sh b/submission_scripts/submit_script_eta_scan.sh deleted file mode 100755 index 1bae999..0000000 --- a/submission_scripts/submit_script_eta_scan.sh +++ /dev/null @@ -1,16 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="eta_scan" -#SBATCH --nodes=1 -#SBATCH --mem-per-cpu=32000 - -ulimit -s unlimited -source ~/.bashrc -cp ./methods.test ../input/methods -cp ./options.test ../input/options -basis="aug-cc-pvtz+3s3p3d_CO" -molecule="COX" -cp ../cap_integrals/$basis ../int/CAP.dat -cd .. -echo "eta = " -cat ./input/eta_opt.dat -python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis