curtiscolwell / auto_slurm Goto Github PK

So this is a bit of a weird one. When you submit a job, it checks for the same job in the queue, but when it reads the queue it only gets the first 8 characters of the job name. So if a job has a name that is longer than 8 characters it will submit a second job even if it is already running.

Add the ability to run GAMESS as well as GAUSSIAN

The checkpoint file is no longer copied out to save memory, but if the job fails it would be useful to have a checkpoint file to restart from.

Currently when the script is submitted it defaults to a short node. A second script that submits jobs on a long node would be useful.

Add psi4 to the usable programs

Make the script auto update to latest version everytime it is run.

The ACISS computing cluster went down and has been replaced with the new cluster called Talapas. This resulted in a switch from PBS to SLURM and a translation is necessary.

Have a single job submission script that has options for the different programs attached.

The system administrator got annoyed that our script doesn't remove the temporary files upon completion.

Currently only .com input files are allowed. Being ignorant of the file extension would be useful.

@CurtisColwell is this something that people would want? I vaguely remember coming across some docs about the ability to email the user when the job finishes.

See Ian's comment in PR 14_GAMESS