Actually one more thing that I only noticed after the merge: it would be nice to put set -e at the start of gmx_fep.sh. Currently one of the intermediate jobs can fail but the job still comes back as green, which is quite confusing for the user when the output files are empty.
Actually one more thing that I only noticed after the merge: it would be nice to put
set -eat the start ofgmx_fep.sh. Currently one of the intermediate jobs can fail but the job still comes back as green, which is quite confusing for the user when the output files are empty.Originally posted by @simonbray in https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/pull/41#issuecomment-552905910