trex-coe / aiida-qp2 Goto Github PK

What version of GDT was used in those examples. I can see basissets are using to_qp method which is not available in orig repo.

Find a way to get the name of computer (string format, e.g. 'localhost') from the AiiDA-native Computer instance.
Currently both have to be specified under metadata.options.computer and metadata.computer keys, respectively.

How can I setup my aiida code? When I cannot simply bash because qp function will not be passed into the aiida script. Do you have any advise how to prepare the code?

Current implementation uses paths derived from the EZFIO RemoteData instance that point to the repositories on the local machine (i.e. machine where AiiDA runs, not where the calculations are done). This is why the produced EZFIO tar.gz file (output of any QP calculation) has to be appended to calcinfo.retrieve_list, which guarantees that it is copied after the calculation is finished.

This can be avoided by using paths pointing to the remote working directory (on the remote computer where the corresponding QP calculation has been performed).

Benefit: no need to download and store potentially huge EZFIO tar.gz or TREXIO .h5 files on the local machine.