Closed xernaf closed 2 years ago
Just an update to add that I have tried to install dojo and aiida-pseudo install pseudo-dojo worked.
What is the version of aiida-pseudo
that is installed? You can figure it out with pip freeze | grep aiida-pseudo
.
Hello,
It returns version 0.6.2.
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
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
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.
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 UpfNode
s (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.
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.
Here is screenshot.
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.
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.