examples: update the example of mulliken (#1289)

deepmodeling · Sep 23, 2022 · d2aadb3 · d2aadb3
1 parent 00d6301
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diff --git a/examples/mulliken/lcao_Si2/README → examples/mulliken/README b/examples/mulliken/lcao_Si2/README → examples/mulliken/README
diff --git a/examples/mulliken/lcao_Si2/run.sh b/examples/mulliken/lcao_Si2/run.sh
@@ -0,0 +1,8 @@
+#!/bin/bash
+
+ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
+ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
+ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)
+
+OMP_THREADS_NUM=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee output
+
diff --git a/examples/mulliken/runall.sh b/examples/mulliken/runall.sh
@@ -0,0 +1,11 @@
+#!/bin/bash
+
+for ii in *
+do
+	if [ -d $ii ];then
+		cd ${ii}
+		echo "RUN: ${ii}"
+		bash run.sh
+		cd ..
+	fi
+done