Austin Zadoks

Can you share the input file?

I've run a few tests: #### Quantum Mobile in Docker - Installed Docker container as in @sphuber 's updated instructions in #162 - Installed the PseudoDojo PAW pseudos using `aiida-pseudo...

@chrisjsewell I did run in both the Docker container and in the VirtualBox image (see above). The calculations are being run as `'mpirun' '-np' '2' '/usr/local/bin/abinit' 'aiida.in' > 'aiida.out'`

- `quantum_espresso` working with `aiida-common-workflows launch relax -S Si -r none quantum_espresso` (gives an error without the `-r none`: `ValueError: 'positions' is not a valid RelaxType`; is this known @sphuber...

@sphuber this is the traceback from Siesta; looks like they want `psml` format ``` aiida) max@f5b2fb4d00a2:~$ aiida-common-workflows launch relax -S Si siesta Traceback (most recent call last): File "/home/max/codes/aiida-common-workflows/aiida_common_workflows/workflows/relax/siesta/generator.py", line...

@sphuber Thanks, sorry for the confusion and duplication.

Seems like my changes in #695 got dragged along, not sure how to remedy this...

> @zooks97 fixed the branch. Please have a look at the code to make sure nothing is missing. Will do, thanks! > https://git-scm.com/book/en/v2 Sweet, I'll find some time to give...

Currently, it looks like all but bigDFT and Gaussian use `.yml` files for specifying the protocol. My suggestion is just to take in a file of the same internal structure...