I have been using atomate/fireworks for a few days now and I appreciate its usefulness and the lots of workflows implemented in it. I have completed MagneticOrderingsWF worklow in atomate for a simple system. I am using atomate github clone as of last week. With that, I have some basic questions which might be useful for new users as well:
After completing the workflow, is there an option to organize directories? I know that you can direct the final output to the server, but I think there is also some utility in keeping the directories in an organized way to make further analysis of a specific calculation later. In MagneticOrderingsWF for example it would be nice to have double relaxation always under the same folder. The workflow I use creates a block and several launcher directories (after using qlaunch rapidfire -m N). Maybe organizing the directories like I want was never intended for a good reason and maybe I am simply not using the right tools to make my life easier. lpad get_launchdir fw_id for example shows the directory of each fw, but what I think would be more useful is like a tree representation where for a given node, I would like to be able to see directories of all its parent nodes.
Lets say I have a fizzled job that ran a number of geometry optimizations but then failed for some reason. Is there an option to rerun it using the CONTCAR of the fizzled job? I think “lpad rerun_fws -s FIZZLED --task-level” is the option to rerun the job here, but I am not sure about what “task-level” actually means here or if it will do what I intended to do.
I think it must be possible to run multiple workflows on multiple computers, but is there an option to tell which computer can run a specific workflow but not the other? This can be useful if you would like to run an easy workflow on a local computer but the hard one on a supercomputer. I guess this was mentioned here back in August, but I couldnt find how to do this using qlaunch.