Integrate with other workflow?

[RandomDefaultUser]

As @elcorto pointed out in #5 :

"Also, the folks over at https://www.aiida.net/ and https://materialsproject.github.io/fireworks/ have to solve the same problem, so everybody doing automated ("high throughput") DFT."

it might makes sense to use this module more to provide custom code we specifically need (MD trajectory/performance analysis, LDOS analysis, temperature-related things) but use an established workflow for all the automation. After I have implemented the functions we need in either case (the ones outlined above), I will have a look at AIIDA and/or Fireworks and if it makes sense to use those, then the focus of this repository can shift away from automation and more to the analysis part.

[elcorto]

Just to complete the list:

• Not sure what the folks behind nomad use, but here's a tutorial on ASR and FireWorks
  • https://th.fhi-berlin.mpg.de/meetings/nomad-tutorials/index.php?n=Meeting.Tutorial4Amp5
  • https://asr.readthedocs.io/en/latest/

Then there is also http://aflowlib.org/

[RandomDefaultUser]

I am not surprised that there are so many options.