Importing a CIF file

[Roger Mason]

Hello,

I want to run a test calculation on Si. I (think I) have imported the
CIF file correctly:

(aiida) pyrope AiiDA-quantumespresso verdi data cif import si.cif
Success: imported uuid: 1bc1256b-c342-48fd-86a5-066a0730b786 (pk: 88)

When I try to do a calculation with this structure:

(aiida) pyrope AiiDA-quantumespresso aiida-quantumespresso calculation \
launch pw -X qe-pw-6.4.1@pyrope -p SSSP_v1.1_eff_PBE -s \
1bc1256b-c342-48fd-86a5-066a0730b786

Error: Invalid value for "-s" / "--structure": no StructureData found \
with UUID<1bc1256b-c342-48fd-86a5-066a0730b786>: No result was found

I get a similar error with '-s 88'.

What am I doing wrong?

Thanks,
Roger

[Sebastiaan Huber]

Hi Roger,

you are almost there! The problem is that as the error message states,
it cannot find a `StructureData` with the given UUID.
This is because what you have imported is a `CifData` and not a
`StructureData`. It simply represents the raw CIF file you have imported.
However, you can very easily turn it into a structure though. Simply
open a `verdi shell` and do:

    cif = load_node(88)
    structure = cif.get_structure()
    structure.store()

This should parse the CIF into a structure data node that you can then
store.
This you can now use for the `aiida-quantumespresso` command to launch a
pw.x calculation.

Good luck,

Sebastiaan

[Roger Mason]

Hello Sebastiaan,

Sebastiaan Huber <sebastia...@epfl.ch> writes:

> cif = load_node(88)

That works:
In [8]: cif
Out[8]: <CifData: uuid: 1bc1256b-c342-48fd-86a5-066a0730b786 (pk: 88)>

> structure = cif.get_structure()
That hangs and I have to interrupt from the keyboard to get the ipython
prompt back. I suppose it is possible the CIF file is badly formed. It
may be easier to create the structure from scratch, given its brevity &
simplicity.

FWIW, I am using 1.0.0b4.

Best wishes,
Roger