Merge branch 'main' into fix-merge-conflicts

pm_uep_opt/pm_uep_opt.xml

@@ -2,7 +2,7 @@
     <description>run UEP optimisation</description>
     <macros>
         <!-- version of this tool wrapper (integer) -->
-        <token name="@WRAPPER_VERSION@">0</token>
+        <token name="@WRAPPER_VERSION@">1</token>
         <import>muon_macros.xml</import>
     </macros>
     <creator>
@@ -171,15 +171,14 @@ uep_gw_factor: $optimisation_params.uep_gw_factor</configfile>
                 </assert_contents>
             </output>
         </test>
-        <!-- Expect total failure for badly formatted den_fmt -->
+        <!-- Expect failure for badly formatted den_fmt -->
         <test expect_failure="true">
             <param name="testing" value="true"/>
             <param name="structure" value="Si.cell" ftype="cell"/>
             <param name="castep_log" value="Si.castep" ftype="castep"/>
             <param name="charge_density" value="Sifail.den_fmt" ftype="den_fmt"/>
             <assert_stderr>
                 <has_text text="Error:  FMT file has no header"/>
-                <has_text text="ERROR: All optimisations failed"/>
             </assert_stderr>
         </test>
         <!-- check that file_tree filter works -->

pm_uep_opt/run.sh

@@ -2,33 +2,14 @@
 
 set -o errexit
 
-run(){
-    if ! out=$(pm-uep-opt $1); then 
-        echo 1>&2 "$out"; exit 1
+for x in $1/*/*/*.yaml 
+do 
+
+    if ! out=$(pm-uep-opt $x)
+    then 
+    echo 1>&2 "$out"; exit 1
     else
-        echo "$out"
+    echo "$out"
     fi
-}
-
-pids=()
-for x in $1/*/*/*.yaml; do 
-    run $x & pids+=($!)
-done
-
-declare -i failed=0
-for pid in ${pids[@]}; do
-    if ! wait $pid; then
-        failed+=1
-    fi
-done
-
-if [ $failed -eq ${#pids[@]} ]; then
-    >&2 echo "ERROR: All optimisations failed"
-    exit 1
-elif [ $failed -eq 0 ]; then
-    echo "All optimisations succeeded"
-    exit 0
-else
-    echo "WARNING: $failed optimisation(s) failed"
-    exit 0
-fi
+done || exit
+#pm-uep-opt