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At the moment if the request contains valid keys and values BUT also contains some keys that are not known, these are just ignored. It would be useful to raise an error in this case to say that the API does not know the given key.

These libs are too complex.

I'm trying to figure out if the Vickers hardness data through the Pauling File contains information about load (i.e. the applied load that corresponds to the hardness measurement), or if the data is all at a fixed load, etc. Based on MPDS, I see that it has temperature data, but didn't see anything about applied load in the JSON files. I emailed Pierre from Pauling File about this and will post if I hear back.

Cannot upgrade jQuery because of it!

via Jinhyun Chang:

In your example script for bond length analysis using ASE: it is mentioned that ASE is slow, and you could use a C-extension to speed it up. However, it looks like the algorithm for carrying out the bond length analysis is the culprit. Using the ASE's neighbor_list function, we found a speed-up of at least a factor of 2 in a similar example. We could not execute this particular example (as mentioned in a previous comment).

cf. validation in Swagger

FIXME!

As mentioned by @ml-evs in Materials-Consortia/optimade-paper-example-applications#9, the MPDS Optimade pagination seems to be broken 😞

It would be useful if the JSON structure format provided the unit cell matrix as well or at least documentation of the convention for going from length/angles to the cell so that the symmetry operations are unambiguous (as typically these are relative to the method to generate the unit cell vectors from the lengths and angles).

Don't be evil

Give CIF in 'out' from JSON, so we get the other information. I'm not sure about this but there is some useful information, e.g., npages, count, etc in the JSON but not if if you ask for fmt=cif. Maybe the return could be:

e.g.:

{ "count":44640, "out":[ "<Put the CIFs here one by one>" ], "npages":4464, "page":0, "error":null }

I see that there is BiB information e.g. https://api.mpds.io/v0/download/p?q=P1522555-2&fmt=bib

Should I use curl with the endpoint above? Is this exposed in the Python client?

Certain queries, e.g. {"classes": "binary", "sgs":"216", "props": "acceptor to donor concentration", "formulae":"InSb"}

produce entries such as:

       {
            "sample":{
                "material":{
                ...
                },
                "measurement":[
                    {
                        "property":{
                            ...
                            "scalar":
                            }
                        }
                    ]
                },
                "version":"0.0.5"
            }

where the "saralar" field has no value. This is invalid JSON and will result in a parser failure.

I guess there is some problem with the value in which case would it be possible to emit null in it's place so parsers pass?

Some query I can do to see what all the available, e.g., props keywords, are.

To make it more clear I'd like to be able to answer a question like: what are all the 'props' that exist for cubic, binary structures.

There are ~1300 entries available with free access. I'm wondering if (and how many) more entries are available with the subscription plan?

By convention REST interfaces tend to have separate endpoints for collections of similar things e.g. one endpoint for users, one for addresses, etc. Usually the entries for each endpoint have a similar schema.

At the moment the MPDS API has the same endpoint for everything (structures and properties). It may make things more intuitive to the user to separate these.

We're having a problem with entry S452097 (https://mpds.io/#entry/S452097).

The entry on the website says the composition is Mg2Pb but the entry from the database (both the JSON and CIF representations) have it as MgPb2. Also in the ICSD the corresponding structure is listed as Mg2Pb. Unfortunately we've don't have access to the original source so we can't confirm which is right.

FIXME

Hi,

I am wondering if there is any way that users can retrieve "compound description" field under "Experimental" which is available in the PDF but it seems I can't find a way to through the API.

1. Is this currently not allowed?
2. If not, is there a plan for implementing this feature for API access?

Thank you!

Should always join:
{'elements': '-'.join(elements), 'classes': ','.join(classes)}

since this does not work for lists:
{'elements': elements, 'classes': classes}

It would be useful to be able to query something like:

".sg_hm": "F-43m"

To filter by entries that meet the criterion.

I realise this is a big ask and certainly a new query language should not be written. The MongoDB one is pretty good.

apparently, for 2.0.0 version