Merge branch 'main' of https://github.com/gorges97/QCxMS into main

qcxms · Nov 21, 2023 · cf041dd · cf041dd
2 parents 0b91c6b + dfe690c
commit cf041dd
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diff --git a/bin/pqcxms b/bin/pqcxms
@@ -88,7 +88,7 @@ rm -f $TMPDIR/*/qcxms.res 2> /dev/null
 cat > wrapped_qcxms <<-EOF
 if [ -d "\$1" ]; then
   cd "\$1" > /dev/null 2>&1
-  OMP_NUM_THREADS=$nthread  exec "$qcxms" -prod > qcxms.out 2>&1 
+  OMP_NUM_THREADS=$nthread  exec "$qcxms" --prod > qcxms.out 2>&1 
 fi
 EOF
 

diff --git a/bin/q-batch b/bin/q-batch
@@ -64,7 +64,7 @@ tdir=\$(mktemp -d /tmp1/\$USER/${vz}__XXXXXX)
 cp $VZ_DIR/* \$tdir
 cd \$tdir
 
-qcxms -prod > qcxms.out 2>&1 
+qcxms --prod > qcxms.out 2>&1 
 touch ready
 
 cp * $VZ_DIR