Error for get_pourbaix_entries with new mp_api

[johan28]

Hi,

I am trying to get elemental proubaix data with get_pourbaix_entries() function with the new MPRester from mp_api.client, but I got the following errors. It used to work with old pymatgen MPRester. How should I fix this?

Thank you.

[tschaume]

Did you install the mpcontribs-client? It looks like MPRester.contribs is set to None which means there should be a warning or error message when you import MPRester. Do you see any message during importing MPRester?

[johan28]

I just installed mpcontrbs-client with “pip install mpcontribs-client”, but I still get the same error.
When I import MPRester, I got following messages.

[tschaume]

Thanks for reporting this! The URL to the CFFI documentation suggests that this is an issue affecting specific operating systems. I’ll look into it and will try to release a new version of mpcontribs-client that hopefully circumvents the problem. In the meantime, you might have to use an OS that isn’t as restrictive with write+execute memory.

[tschaume]

@johan28 mpcontribs-client==4.5.0 should not have the cffi error anymore. Please give it a try. Thanks!

[johan28]

Hi tschaume,

The problem was solved before after the update of mpcontribs-client, but I recently got similar error again.

[tschaume]

Hi johan28,

this is due to a change in the operation IDs for the MPContribs API that went out today. Please upgrade to the latest mp-api==0.30.5 and mpcontribs-client==5.0.4.

best,
Patrick

[nihal]

@tschaume
I am facing the same issue again when using new API. I used mp-api==0.30.5 and mpcontribs-client==5.0.4. But facing the error given below.

AttributeError                            Traceback (most recent call last)
<ipython-input-25-8e0003795b0e> in <module>
      1 # Get all pourbaix entries corresponding to the Cu-O-H chemical system.
----> 2 entries = mpr.get_pourbaix_entries(["Nb", "C", "O"])

/usr/local/lib/python3.8/dist-packages/mp_api/client/mprester.py in get_pourbaix_entries(self, chemsys, solid_compat, use_gibbs)
    629 
    630         # download the ion reference data from MPContribs
--> 631         ion_data = self.get_ion_reference_data_for_chemsys(chemsys)
    632 
    633         # build the PhaseDiagram for get_ion_entries

/usr/local/lib/python3.8/dist-packages/mp_api/client/mprester.py in get_ion_reference_data_for_chemsys(self, chemsys)
    749         """
    750 
--> 751         ion_data = self.get_ion_reference_data()
    752 
    753         return [d for d in ion_data if d["data"]["MajElements"] in chemsys]

/usr/local/lib/python3.8/dist-packages/mp_api/client/mprester.py in get_ion_reference_data(self)
    710                 compounds and aqueous species, Wiley, New York (1978)'}}
    711         """
--> 712         return self.contribs.query_contributions(
    713             query={"project": "ion_ref_data"}, fields=["identifier", "formula", "data"], paginate=True
    714         ).get("data")

~/.local/lib/python3.8/site-packages/mpcontribs/client/__init__.py in query_contributions(self, query, fields, sort, paginate, timeout)
   1558         project_names = list(project_names)
   1559 
-> 1560         if not skip_dupe_check and len(collect_ids) != len(contributions):
   1561             unique_identifiers = self.get_unique_identifiers_flags(projects=project_names)
   1562             existing = defaultdict(dict, self.get_all_ids(

~/.local/lib/python3.8/site-packages/mpcontribs/client/__init__.py in get_all_ids(self, query, include, timeout, data_id_fields, fmt, op)
   1460             if is_public and not resp["is_approved"]:
   1461                 return {"error": f"project `{query['project']}` is not approved yet!"}
-> 1462 
   1463             resp = self.projects.updateProjectByName(
   1464                 pk=query["project"], project={"is_public": is_public}

~/.local/lib/python3.8/site-packages/mpcontribs/client/__init__.py in get_totals(self, query, timeout, resource, op)
   1347             serializable, error = self._is_serializable_dict(data["data"])
   1348             if not serializable:
-> 1349                 return {"error": error}
   1350 
   1351         query = query or {}

~/.local/lib/python3.8/site-packages/mpcontribs/client/__init__.py in _run_futures(futures, total, timeout, desc, disable)
    498 
    499                 for column in columns[key]:
--> 500                     param_name = f"{column}__{op}"
    501                     param_spec = deepcopy(param.param_spec)
    502                     param_spec["name"] = param_name

/usr/local/lib/python3.8/dist-packages/tqdm/notebook.py in __init__(self, *args, **kwargs)
    243             self.displayed = True
    244         self.disp = self.display
--> 245         self.colour = colour
    246 
    247         # Print initial bar state

/usr/local/lib/python3.8/dist-packages/tqdm/notebook.py in colour(self, bar_color)
    202     def colour(self, bar_color):
    203         if hasattr(self, 'container'):
--> 204             self.container.children[-2].style.bar_color = bar_color
    205 
    206     def __init__(self, *args, **kwargs):

AttributeError: 'FloatProgress' object has no attribute 'style'

[tschaume]

@nihal I unfortunately can’t reproduce your error with mp_api==0.33.3, pymatgen==2023.7.17, and mpcontribs-client==5.4.2. Try upgrading to these versions.

[nihal]

@tschaume Thanks for the response. I am using following code with the updated versions but still getting the same error.
!pip install pymatgen==2023.7.17
!pip install mp-api==0.33.3
!pip install mpcontribs-client==5.4.2

#NOTE - make sure to paste your new API key below.
MP_API_KEY = “----------------”

from mp_api.client import MPRester
from pymatgen.analysis.pourbaix_diagram import PourbaixDiagram, PourbaixPlotter
%matplotlib inline

Initialize the MP Rester

mpr = MPRester(MP_API_KEY)
entries = mpr.get_pourbaix_entries ([“Cu”])

[tschaume]

@nihal the error message tells me that your code is actually not using the latest version of mpcontribs-client. Make sure to use the right python environment and restart your jupyter notebook after upgrading.

[nihal]

@tschaume Thanks. it worked for me.

[Ruihan_Li]

Hi tschaume @tschaume , I used the latest mp-api==0.30.5 and mpcontribs-client==5.0.4 but got a KeyError below

[tschaume]

@Ruihan_Li please try to upgrade to the latest versions of pymatgen, mp-api, and mpcontribs-client.

[Ruihan_Li]

Hi tschaume, @tschaume
Thank you for the suggestions! I am able to get the Pourbaix diagram but could not get the heatmap for my materials. I got a ValueError indicating a composition mismatch (snapshot 2) but I was able to find it in the entries (snapshot 3). Is it related to the stoichiometry? The material features FeMn7O10Cl3. The entry ID provided in the snapshot is also correct.