Although I have successfully run the aiida-siesta examples, as a beginner, I would like to know how I can use the provided workflows more flexibly for my own research.
That is a bit vague, maybe you can provide more details on what you want to achieve, then we can give you a more concrete answer. Because aiida is very feature-rich, it can be hard to discover the right tools to solve one’s problems in a simple manner.
In principle, it requires a meaningful effort to adapt or create plugins for codes. You need to get acquainted how to write plugins in AiiDA and that is time consuming. What is more in the reach, without spending much time studying the AiiDA doc, is to connect inputs and outputs from different calculations/workflows (these can live in different plugins). For that I would recommend to use
aiida-workgraph. You can see its usage for example with the PwCalculation from aiida-quantumespresso here
# Output result from context to the output socket
@task.graph_builder(outputs=[{"name": "result", "from": "context.result"}])
def all_scf(structures, scf_inputs):
"""Run the scf calculation for each structure."""
from aiida_workgraph import WorkGraph
from aiida_quantumespresso.calculations.pw import PwCalculation
wg = WorkGraph()
for key, structure in structures.items():
pw1 = wg.add_task(PwCalculation, name=f"pw1_{key}", structure=structure)
...
return wg
You could use in a similar way the TB2JCalculation in the repo you linked.
To run arbitrary scripts you can use the ShellJob from the aiida-shell plugin that is also integrated in aiida-workgraph (see doc.)
I also want to mention tutorial material for the workgraph which might be helpful to get an idea what you can achieve with it. See the tutorial on nanohub (it requires that you create a free account to run it on their servers, but the whole environment is provided).
I am aware that the Materials Cloud platform offers AiiDA Lab, but it seems that it is not open to everyone.
If you don’t have any credentials for the offered hosts, you can run AiiDA lab on your machine (here the instructions), but I am not sure if this is the right solution for you if you want to use the mentioned plugin. AiiDA-lab has its own registry of apps https://aiidalab.github.io/aiidalab-registry/ that is much more restricted (as you need to implement much more things for the GUI interaction). @Any AiiDA lab developer please correct me if I am wrong.