qcxms neutral run: updated xtb param and label and bump galaxy version
qcxms prod run: updated the input parameter so now the tool should expect input collections and create new jobs for each trajectory. The tool now produce res files as the output instead the simulated spectra msp file.
qcxms getres: added new qcxms getres tool which takes res files produced by qcxms prod tool and molecule xyz file and produces simulated spectra msp
This PR includes the following:
closes #496