QC-JSON working prototype -- Jmol

[molssi]

QC-JSON working prototype -- Jmol

[berquist]

For others who were wondering how to run this quickly:

#!/bin/bash

stub=${1%.*}

cat <<EOF > ${stub}.spt
load ${1}
write ${stub}.qcjson
EOF

jmol -onl ${stub}.spt
rm ${stub}.spt

If you are using SSH, you must connect with -X even though no GUI is created.

[BobHanson]

Also, you shouldn't need -x if you use JmolData instead of Jmol, as that version is headless.

[berquist]

In that case, switch the jmol call to

java -jar /usr/share/jmol/JmolData.jar -onl ${stub}.spt

and the change the jar file path as necessary.