From 22f5521f6ecb08268fb14585c8c41e8f9679ebda Mon Sep 17 00:00:00 2001
From: Sean Kavanagh <s.kavanagh19@imperial.ac.uk>
Date: Sun, 3 Nov 2024 11:47:21 -0500
Subject: [PATCH] Format `snb-run` info messages

---
 shakenbreak/SnB_run.sh | 13 ++++---------
 1 file changed, 4 insertions(+), 9 deletions(-)

diff --git a/shakenbreak/SnB_run.sh b/shakenbreak/SnB_run.sh
index c6bc4fd..ba2d6a3 100755
--- a/shakenbreak/SnB_run.sh
+++ b/shakenbreak/SnB_run.sh
@@ -108,8 +108,7 @@ SnB_run_loop() {
         if ((errors > 0)) || { ((pos_energies > 0)) && { (($(echo "$energy_diff_to_unperturbed > 1" | bc -l))) || [[ "$i" == *"Unperturbed"* ]]; }; }; then # if there are positive energies or errors in OUTCAR, and at least 1 eV higher than Unperturbed
           if [[ "$i" == *"Unperturbed"* ]]; then
             # positive energies / errors for Unperturbed structure, indicates pathological defect structure
-            echo "Positive energies or forces error encountered for ${i%/}. "
-            echo "This typically indicates the initial defect structure supplied to ShakeNBreak is highly unstable, often with bond lengths smaller than the ionic radii."
+            echo "Positive energies or forces error encountered for ${i%/}. This typically indicates the initial defect structure supplied to ShakeNBreak is highly unstable, often with bond lengths smaller than the ionic radii."
             echo "Please check this defect structure and/or the relaxation output files."
             builtin cd .. || return
             continue
@@ -154,13 +153,11 @@ SnB_run_loop() {
 
         # check if multiple <=single-step OUTCARs present, and CONTCAR empty/less than 9 lines or same as POSCAR
         if check_multiple_single_step_outcars && { [[ ! -f "CONTCAR" ]] || { [[ -f "CONTCAR" ]] && { [[ $(wc -l < "CONTCAR") -le 9 ]] || diff -q "POSCAR" "CONTCAR" >/dev/null; }; }; }; then
-            echo "Previous run for ${i%?} did not yield more than one ionic step, and multiple OUTCARs with <=1 ionic "
-            echo "steps present, suggesting poor convergence. Recommended to manually check the VASP output files for this!"
+            echo "Previous run for ${i%?} did not yield more than one ionic step, and multiple OUTCARs with <=1 ionic steps present, suggesting poor convergence. Recommended to manually check the VASP output files for this!"
         fi
 
         # check if more than 2 OUTCARs present - might indicate tricky relaxation
         if check_many_outcars; then
-          # echo "More than 2 OUTCARs present for ${i%?}, suggesting tricky relaxation. "
           #sed -i.bak 's/IBRION.*/IBRION = 1/g' INCAR  && rm -f INCAR.bak # sometimes helps to change IBRION if relaxation taking long
           # Check total number of ionic steps in all OUTCARs
           num_ionic_steps=$(grep entropy= OUTCAR* | wc -l)  # use wc -l rather than grep -c because multiple files
@@ -168,16 +165,14 @@ SnB_run_loop() {
             # If equal or higher than 150, compare to final energy in Unperturbed OUTCAR
             if ((num_ionic_steps >= 150)) && (($(echo "$energy_diff_to_unperturbed > 2" | bc -l))); then
               # If energy difference to Unperturbed is higher than 2 eV, rename to _High_Energy and continue
-              echo "More than 150 ionic steps present for ${i%?}. The energy difference to last structure in Unperturbed relaxation"
-              echo "is higher than 2 eV, indicating that ${i%?} is stuck in a high energy basin. "
+              echo "More than 150 ionic steps present for ${i%?}. The energy difference to last structure in Unperturbed relaxation is higher than 2 eV, indicating that ${i%?} is stuck in a high energy basin. "
               echo "Renaming to ${i%?}_High_Energy and continuing."
               builtin cd .. || return
               mv "${i%/}" "${i%/}_High_Energy"
               continue
             # If higher than 500 ionic steps, energy not changing significantly and higher energy than Unperturbed, rename to _High_Energy and continue
             elif ((num_ionic_steps > 500)) && (($(echo "${energy_diff#-} > -0.002" | bc -l))) && (($(echo "$energy_diff_to_unperturbed > 0.5" | bc -l))); then
-              echo "More than 500 ionic steps present for ${i%?} and energy higher than Unperturbed, "
-              echo "indicating that ${i%?} won't lead to an energy-lowering structure. "
+              echo "More than 500 ionic steps present for ${i%?} and energy higher than Unperturbed, indicating that ${i%?} won't lead to an energy-lowering structure. "
               echo "Renaming to ${i%?}_High_Energy and continuing."
               builtin cd .. || return
               mv "${i%/}" "${i%/}_High_Energy"