X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2Fpc_script;fp=vasp_tools%2Fpc_script;h=05ad174e1814791be72ddc6c5ba242850779cc4f;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/vasp_tools/pc_script b/vasp_tools/pc_script
new file mode 100755
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"
+