Query all test data for a material model

OpenKIM
#1

Dear developers -

Is it possible to query all KIM test data that has been computed for a particular material model? Ultimately, I would like to “download” all of the available test data for each of the Al models in attempt to find correlations between these properties and properties that I’ve been computing offline on grain boundaries using all models as well. Note, I recently discovered your query site - https://query.openkim.org - but I’m unsure what the best approach would be to achieve the results I just described. Any suggestions?

Thanks,
Shawn

#2

Hi Sean,

Here is a possibility for you:

go to https://query.openkim.org

In the "query" box enter:

   {"meta.type":"tr","species.source-value":"Al"}

In the "limit" box enter

   1

Uncheck the flatten box.

Press submit. This gives you just the first test result ("meta.type":"tr") that is for Al.

Below the result is the "HOWTO" section that shows you can do this using curl like so:

curl -d 'query={"meta.type":"tr","species.source-value":"Al"}' -d 'limit=1' -d 'database=data' https://query.openkim.org/api

If you remove the "-d 'limit=1' part and redirect to a file:

curl -d 'query={"meta.type":"tr","species.source-value":"Al"}' -d 'database=data' https://query.openkim.org/api > al-results.txt

Then you will get everything.

There may be better ways, but this is a start. The file al-results.txt is in edn (or maybe it's json; I'm not sure; they are very similar) so you should be able to load it into python or other scripting language for parsing...

Ryan

#3

Thank you!

I was able to sit and discuss this question some with Daniel today at SES. I believe that together with his suggestions and your reply I should be well on my way for my particular question. I am very impressed with the query feature in KIM and feel (as Daniel expressed) a tutorial would be tremendously helpful for users. Thank you again for your reply and all the work in KIM.

Shawn

#4

Hi Shawn,

Thanks for the feedback. I've made a note to increase the priority on the query language tutorial.

Best,

Ellad