aiida-pseudo

[xernaf]

Hello,

I have installed Quantum Mobile 21.06.04 on VirtualBox 6.1. I am working through: https://aiida-pseudo.readthedocs.io/en/latest/index.html

I get to here in the tutorial: https://aiida-pseudo.readthedocs.io/en/latest/howto.html

And cannot get past downloading aiida-pseudo install sssp:

I have checked the internet on the VirtualBox. It is working. I have downloaded new .tars of the pseudos from Materials Cloud and tried to manually install best I could gather from the aiida-pseudo howto doc above. I have even tried to point it to /usr/local/share, as I see them already installed on the installation Quantum Mobile 21.06.04.

I have read through the issues posted here, etc #59 and just general search online.

What am I not getting? Looks like this issue was solved some time ago, with no other posts, but I just can't figure it out. I have even tried to install an earlier version of Quantum Mobile, with no luck.

Any insight you can offer would be much appreciated.

Thank you.

[xernaf]

Just an update to add that I have tried to install dojo and aiida-pseudo install pseudo-dojo worked.

[sphuber]

What is the version of aiida-pseudo that is installed? You can figure it out with pip freeze | grep aiida-pseudo.

[xernaf]

Hello,

It returns version 0.6.2.

[sphuber]

Can you try to install the latest patch version pip install aiida-pseudo==0.6.3 and try again? I think that may solve the problem

[xernaf]

Thank you so much! This worked and I was able to work through both tutorials mentioned above with no problem.

I do have a few more questions if you do not mind. I notice from Materials Cloud that there are other sssp and dojo pseudos.

1. How may I get the 'precision' SSSPs? (for now I am focued on using Quantum Mobile to make working with QE easier). I tried aiida-pseudo install -h to see if there was an identifier that I could for them but there was not. The default is 'efficiency'.

2. As well, it looks like aiida-pseudo install pseudo-dojo installed the psp8, although there are many other types and formats on materials cloud. Must I then download a tar of UPF format from Materials Cloud and try to install an 'archive' say aiida-pseudo install 'family' m -f gztar?

   For example: aiida-pseudo install family SSSP_1.1.2_PBE_precision.tar.gz SSSP/1.1/PBE/efficiency -f gztar

3. Where do these get installed? As I said, I already see a copy on in usr/lib/share. Am I duplicating things here or am I merely using aiida to point to those preinstalled pseudo libraries?

Thank you kindly.

[sphuber]

How may I get the 'precision' SSSPs? (for now I am focued on using Quantum Mobile to make working with QE easier). I tried aiida-pseudo install -h to see if there was an identifier that I could for them but there was not. The default is 'efficiency'.

Try aiida-pseudo install sssp -p precision. Since it is an option of aiida-pseudo install sssp you need to call aiida-pseudo install sssp -h to see its specific options.

As well, it looks like aiida-pseudo install pseudo-dojo installed the psp8, although there are many other types and formats on materials cloud. Must I then download a tar of UPF format from Materials Cloud and try to install an 'archive' say aiida-pseudo install 'family' m -f gztar?
For example: aiida-pseudo install family SSSP_1.1.2_PBE_precision.tar.gz SSSP/1.1/PBE/efficiency -f gztar

If you want them in another format, you can simply use the -f, --pseudo-format [psp8|upf|psml|jthxml] option of aiida-pseudo install pseudo-dojo.

Where do these get installed? As I said, I already see a copy on in usr/lib/share. Am I duplicating things here or am I merely using aiida to point to those preinstalled pseudo libraries?

They are installed in AiiDA's storage (database and file repository). They are stored as UpfNodes (in the case of SSSP) in the provenance graph so you can use them as inputs for calculations such as PwCalculation. If families share pseudos they will automatically be deduplicated by aiida-pseudo based on the md5 checksum of their contents.

[xernaf]

Thank you so much for all of your help! One more quick one.

I have, with aiida-pseudo install pseudo-dojo tried to install the PAW(JTH v1.1) in upf format, with the following:

aiida-pseudo install pseudo-dojo -v, --version 1.1 -f, pseudo-format upf

But get the errors. I think it is because aiida may not recognize this set from pseudo-dojo?

Have a great day.

[xernaf]

Here is screenshot.

[sphuber]

Note, when the help says -v, --version these are just the short and long form of the option, you only need to use one of them, e.g.:

aiida-pseudo install pseudo-dojo -v 1.1 -f upf

As for the error message, it is exactly as it says: 1.1 is not a supported version by aiida-pseudo, only 0.4 and 1.0 are. So you will have to select one of those.