From 361fc6381fab8779043ae905f7d5778b09e3877c Mon Sep 17 00:00:00 2001
From: Sean Kavanagh <s.kavanagh19@imperial.ac.uk>
Date: Fri, 23 Aug 2024 14:29:39 -0400
Subject: [PATCH] Unzip `OUTCAR.gz` if present (and warn), for checking
 relaxation outputs

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

diff --git a/shakenbreak/SnB_run.sh b/shakenbreak/SnB_run.sh
index eecb0ad..d9551eb 100755
--- a/shakenbreak/SnB_run.sh
+++ b/shakenbreak/SnB_run.sh
@@ -85,6 +85,10 @@ SnB_run_loop() {
     if [[ "$i" == *"_High_Energy"* ]]; then
       continue
     fi
+    if [ -f "${i}"/OUTCAR.gz ]; then
+      echo "Unzipping OUTCAR for ${i%/}, needed for checking relaxation"
+      gzip -d "${i}"/OUTCAR.gz
+    fi
     if [ ! -f "${i}"/OUTCAR ] || { ! grep -q "required accuracy" "${i}"/OUTCAR && ! grep -q "considering this converged" "${i}"/OUTCAR; }; then  # check calculation not converged
       builtin cd "$i" || return
       if [ ! -f "${job_filepath}" ] && [ ! "$job_in_cwd" = false ]; then