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https://matsci.org/t/getting-raw-files-from-nomad/4514/9

tschaume

limit number of materials in pymatgen.ext.matproj

1

Hello, I was just wondering if there was a way to limit the number of materials using MPrester's query function, which currently seems to gather all the materials that fit...

EnoshI

New return format are sometimes incorrect and is much harder to convert to DataFrame

9

Example: ```python from pymatgen.ext.matproj import MPRester with MPRester("") as mpr: data = mpr.summary.search(chemsys=["*-O"], fields=["material_id", "formula_pretty", "energy_per_atom", "band_gap", "k_vrh"]) # What is returned is a list. Let's just see what the...

shyuep

API docs are not up-to-date

2

Besides the issues I highlighted earlier, there are other issues with the docs being not updated or functionality is broken. For instance, the API docs suggest that using nelements is...

shyuep

nelements in search not working

3

Hello, I recently updated to the latest release and noticed my query was not working (see below). It appears the nelements field is not working. 

sean-mcsherry

Get subset of symmetry data

4

The `symmetry` field (formerly `spacegroup`) used to be associative, meaning if I only want the spacegroup number or just the symbol from ``` SymmetryData(crystal_system=, symbol='Pnma', number=62, point_group='mmm', symprec=0.1, version='1.16.2') ```...

janosh

Usability: communication of units

1

mkhorton

Encoding and decoding objects such as `ProvenanceDoc`-s via e.g. `as_dict()` and `from_dict()`

9

I've been having a bit of a heyday trying to save a DataFrame to a JSON file (or a jsonpickle JSON file) when it includes `ProvenanceDoc` objects. My workaround right...

sgbaird

mpr.tasks.get_data_by_id show errors

2

It just happened today that `mpr.tasks.get_data_by_id` will pop up errors, and no result returned. Please take a look at it. Thank you. ``` --------------------------------------------------------------------------- ValidationError Traceback (most recent call last)...

simonnier

`ProvenanceRester`: query parameters which cannot be used: `nsites`, `elements` even though in `mpr.provenance.available_fields`

5

```python with MPRester(api_key) as mpr: mpr.provenance.search(nsites=(1, 52), elements=["V"]) ``` > ```bash > Traceback (most recent call last): > File "", line 1, in > File "C:\Users\sterg\Miniconda3\envs\mp-time-split\lib\site-packages\mp_api\core\client.py", line 786, in search...

sgbaird