Hello,
I am a heavy user of JDFTx and want to begin building workflows in the JobFlow/Pymatgen ecosystem. I have jumped around a lot of the documentation for various tools (atomate, atomate2, custodian, fireworks, pymatgen, and jobflow), but am still not sure where to start.
Is there a central piece of documentation that lays out the steps for adding support for a new code? I understand much of the individual components like writing a pymatgen parser following the format in the other i/o modules, but I’m struggling to grasp how it all comes together.
Any resources are appreciated!
For context: I am quite familiar with using pymatgen for data processing/structure manipulation, but I haven’t seriously used any of the job management tools.
Thanks!