Error occured in stage 0, FileNotFoundError: [Errno 2] No such file or directory: 'espresso.pwi'

[siinghim]

I run the flare-otf input-otf.yaml, but FileNotFoundError: [Errno 2] No such file or directory: 'espresso.pwi'

The input file espresso.pwi did not be generated?

[luigibonati]

The input for QE should be generated by flare; i'll try to reproduce it, maybe it is just an issue with some paths.

Note: while the code reported here are specific to the examples reported in the paper, which might not be great for testing (e.g. they require expensive QE calculations), i'm working on some more general tutorials on the different parts using also simpler systems and potentials, will let you know as soon as they are ready if you are interested

[siinghim]

The input file for QE is not to be generated by flare, when I try. I . I am not sure it is the issue with some paths or not.

The following is the path. I use the bsub to submit the flare-otf input-otf.yaml job. After running, the otf-hyps.dat, otf.out and otf.xyz will be generated. But the otf-hyps.dat and otf.xyz is empty. And and error occured, ‘FileNotFoundError: [Errno 2] No such file or directory: 'espresso.pwi’

0_preliminary/
├── flare-md.ipynb
├── flare-md.py
└── N2
    ├── flare.bsub
    ├── input-otf.yaml
    ├── input.xyz
    ├── otf-hyps.dat
    ├── otf.out
    └── otf.xyz

I will apreciate it if the tutorials could be provided. I hope I can use it in my work, especially I would like to use this approach to select the new data to be recalculated by DFT efficientlly. Thank you!