Merge branch 'leadoff'

[physik/posic.git] / vasp_tools / pc_script

diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
new file mode 100755 (executable)
index 0000000..05ad174
--- /dev/null
+++ b/vasp_tools/pc_script
@@ -0,0 +1,27 @@
+#!/bin/bash
+
+if [ ! -d $1 ]; then
+       echo "not a valid directory ..."
+       exit
+fi
+
+app=""
+if [ ! -z $2 ]; then
+       app=".${2}"
+fi
+
+if [ ! -f $1/CONTCAR${app} ]; then
+       echo "no vasp data found in $1 ..."
+       exit
+fi
+
+files=`ls $1/CONTCAR${app}`
+
+echo "running on:"
+echo " $files"
+
+./pc_calc2 $files | grep ^pc | \
+       awk '{ print $2 " " $3 " " $4 " "$5 }' > $1/pc${app}.txt
+
+echo "done, pc stored in $1/pc_${app}.txt"
+