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|
#!/bin/bash
error(){
echo "$1"
exit $2
}
cd $(dirname $0) ||
error "Cannot find myself! Run the script as ./test" 4
LD1=$(cd ../../../bin/; echo `pwd`/ld1.x)
test -x $LD1 ||
error "Cannot find ld1.x, or not executable." 126
#### run oxygen test ####
cd oxygen
mkdir -p tmp
echo "Running oxygen test..."
echo " * generating"
$LD1 < gen.in > gen.out ||
error "ld1 failed! Aborting" 7
echo " * testing"
$LD1 < test.in > test.out ||
error "ld1 failed! Aborting" 8
echo " * testing with spin"
$LD1 < spin.in > spin.out ||
error "ld1 failed! Aborting" 9
echo "done"
cd ..
#### generate pseudopotentials ####
echo
echo "Generating PAW datasets library"
mkdir -p results ||
error "Cannot create directory \"results\": check permissions" 126
LIST=$(cd input;ls *.in)
cd results
for input in $LIST; do
echo -n " * ${input/.in/}: ($(date +%T))..."
mkdir -p ${input/.in/}
$LD1 < ../input/$input > ${input/.in/.out} ||
error "ld1 failed! Aborting..." 3
echo -n " plotting..."
../plot_dlog ${input/.in/} >/dev/null
echo " done"
done
|
