submit workflow for a list of directories with generated inputs

Hi. I am new to atomate, but very interested in it. Thanks a lot

for the excellent work.

In the atomate tutorial, it is mentioned that there are 4 options

to add a workflow. However, all these options are for a structure,

not for an existing directory with input files of VASP.

It seems that I can run the calculations manually and add it to

the MongoDB database. How can I run the calculations using

atomate? Thank you very much.

Hi Takeshi,

Atomate is mostly designed to start with structures and run automatic workflows on that.

The use case of having a directory of input files and having atomate run it for you is not well supported. Your two options are:

  • run the calculations yourself, and run one of the atomate drones (manually) to enter it into the database. It seems you are familiar with this process

  • create your own custom Firework objects that run the calculations. You might need to consult the documentation for the FireWorks software to learn how to do this. Essentially, the way this would work is that the currently implemented Fireworks in atomate (e.g. in the fireworks module) essentially do 3 steps - write input files, run VASP (e.g. through custodian), and enter the results in a database. You would need to write a custom Firework that takes in a directory name as input and only does the latter two operations, skipping the first operation (or simply changing directory to the chosen directory as the first operation) since the input files are already present.