Allow run script to be used not only for CP2K.

hfp · Feb 7, 2025 · 945a288 · 945a288
1 parent 21ebf08
commit 945a288
Showing 1 changed file with 9 additions and 8 deletions.
diff --git a/config/cp2k/run.sh b/config/cp2k/run.sh
@@ -56,17 +56,16 @@ fi
 
 if [ "$1" ]; then
   if [ -f "$1" ]; then
-    WORKLOAD=$1
-  else
-    >&2 echo "ERROR: $1 not found!"
+    WORKLOAD=$(cd "$(dirname "$1")" && pwd -P)/$(basename "$1")
+    shift
+  elif [ "${EXEVER}" ]; then
+    >&2 echo "ERROR: workload $1 is not an input file!"
     exit 1
   fi
-  shift
-else
+elif [ "${EXEVER}" ]; then
   >&2 echo "Please use: $0 /file/to/workload.inp [ranks-per-node [num-nodes]]"
   exit 1
 fi
-WORKLOAD=$(cd "$(dirname "${WORKLOAD}")" && pwd -P)/$(basename "${WORKLOAD}")
 
 if [ "$(command -v lscpu)" ]; then
   NS=$(lscpu | grep -m1 "Socket(s)" | tr -d " " | cut -d: -f2)
@@ -144,8 +143,10 @@ PREFX=${HPCWL_COMMAND_PREFIX}
 # additional command-line arguments
 ARGS="$*"
 
-EXEVER=${EXEVER:-exe}
-EXE=$(cd "${ROOT}/${EXEVER}/${BUILD}" && pwd -P)/cp2k.${VERSION}
+if [ ! "${EXE}" ]; then
+  EXEVER=${EXEVER:-exe}
+  EXE=$(cd "${ROOT}/${EXEVER}/${BUILD}" && pwd -P)/cp2k.${VERSION}
+fi
 
 if [ "${I_MPI_ROOT}" ]; then
   #MPIRUNFLAGS="${MPIRUNFLAGS} -rdma"