MPRester

[AugustinLu]

Hello,

I am currently learning how to use Vise by following the tutorial at https://kumagai-group.github.io/vise/.

It seems that the MPRester module has changed location in recent pymatgen versions, leading to an error.

vise gp -m mp-2857


  File "[...]/lib/python3.10/site-packages/vise/cli/main_functions.py", line 9, in <module>
    from mp_api.client import MPRester
ModuleNotFoundError: No module named 'mp_api'

This output is from pytmatgen 2024.11.13.

Replacing this import statement by from pymatgen.ext.matproj import MPRester may partially solve this error. However, simply replacing it yields another error:

   INFO: -- Settings from vise.yaml:
   INFO: 
Traceback (most recent call last):
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/pymatgen/ext/matproj.py", line 131, in request
    all_data.extend(data["data"])
KeyError: 'data'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "[...]/anaconda3/envs/vise/bin/vise", line 8, in <module>
    sys.exit(main())
  File "[...]/anaconda3/envs/vise/lib/python3.10/site-packages/vise/cli/main.py", line 316, in main
    args.func(args)
  File "[...]/anaconda3/envs/vise/lib/python3.10/site-packages/vise/cli/main_functions.py", line 124, in get_poscar_from_mp
    query = MPRester().summary.search(material_ids=[args.mpid],
  File "[...]/anaconda3/envs/vise/lib/python3.10/site-packages/pymatgen/ext/matproj.py", line 157, in summary_search
    return self.request(f"materials/summary/?{get}", payload=criteria)
  File "[...]/anaconda3/envs/vise/lib/python3.10/site-packages/pymatgen/ext/matproj.py", line 137, in request
    raise MPRestError(msg)
pymatgen.ext.matproj.MPRestError: 'data'. Content: b'{"detail":"Request contains query parameters which cannot be used: fields"}'

This may be a very basic question, although I could not figure out how to proceed further so far.
I would appreciate if someone could tell me how to solve this issue.

Thank you very much.

[yuuukuma]

Hi,

We might need to make corrections to adapt the revised mpi of pymatgen.
Please wait for a while.

[yuuukuma]

I don't have the same error.

Could you please install mp-api with the following command, which would solve the first issue?
pip install mp-api

[AugustinLu]

Thank you for your reply.

I have install mp-api via pip install mp-api. While the original error has disappeared, another one occured.
Is there any limitation on the version mp-api compatible with vise?

vise gp -m mp-2857
   INFO: -- Settings from vise.yaml:
   INFO: 
Traceback (most recent call last):
  File "/home/augustin/anaconda3/envs/vise/bin/vise", line 8, in <module>
    sys.exit(main())
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/vise/cli/main.py", line 316, in main
    args.func(args)
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/vise/cli/main_functions.py", line 122, in get_poscar_from_mp
    s = MPRester().get_structure_by_material_id(args.mpid)
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/mprester.py", line 464, in get_structure_by_material_id
    structure_data = self.materials.get_structure_by_material_id(
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/routes/materials/materials.py", line 124, in get_structure_by_material_id
    response = self.search(material_ids=material_id, fields=[field])
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/routes/materials/materials.py", line 245, in search
    return super()._search(
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 1185, in _search
    return self._get_all_documents(
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 1258, in _get_all_documents
    results = self._query_resource(
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 569, in _query_resource
    data = self._submit_requests(
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 716, in _submit_requests
    initial_data_tuples = self._multi_thread(
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 938, in _multi_thread
    data, subtotal = future.result()
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/concurrent/futures/_base.py", line 451, in result
    return self.__get_result()
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/concurrent/futures/_base.py", line 403, in __get_result
    raise self._exception
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/concurrent/futures/thread.py", line 58, in run
    result = self.fn(*self.args, **self.kwargs)
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 1010, in _submit_request_and_process
    data["data"] = self._convert_to_model(data["data"])
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 1049, in _convert_to_model
    data_model, set_fields, _ = self._generate_returned_model(raw_doc_list[0])
  File "/home/augustin/anaconda3/envs/vise/lib/python3.10/site-packages/mp_api/client/core/client.py", line 1075, in _generate_returned_model
    data_model.model_fields = {
AttributeError: can't set attribute 'model_fields'

[yuuukuma]

Before testing, I upgraded pymatgen and mp-api.

If the following script doesn't work, the issue is not related to vise.
You should ask the developer of mp-api.

from mp_api.client import MPRester

structure = MPRester().get_structure_by_material_id("mp-2857")