Unzip OUTCAR.gz if present (and warn), for checking relaxation outputs

SMTG-Bham · Aug 23, 2024 · 361fc63 · 361fc63
1 parent 9d223a3
commit 361fc63
Showing 1 changed file with 4 additions and 0 deletions.
diff --git 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