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Wrong mapping of dielectric tasks in the mp-api #4232

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Nokimann opened this issue Dec 23, 2024 · 3 comments
Closed

Wrong mapping of dielectric tasks in the mp-api #4232

Nokimann opened this issue Dec 23, 2024 · 3 comments
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@Nokimann
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Nokimann commented Dec 23, 2024

Python version

Python 3.12.2

Pymatgen version

2024.11.13

MP-API version

mp-api 0.44.0

Operating system version

Ubuntu 20.04.6 LTS

Current behavior

with MPRester(api_key) as mpr:
    docs = mpr.materials.summary.search(material_ids='mp-16236')
docs[0].origins
[PropertyOrigin(name='structure', task_id=MPID(mp-2037117), last_updated=datetime.datetime(2021, 3, 13, 17, 36, 55, 731000)),
 PropertyOrigin(name='energy', task_id=MPID(mp-2037117), last_updated=datetime.datetime(2024, 12, 17, 0, 3, 31, 298000)),
 PropertyOrigin(name='magnetism', task_id=MPID(mp-2037117), last_updated=datetime.datetime(2021, 3, 13, 17, 36, 55, 731000)),
 PropertyOrigin(name='dielectric', task_id=MPID(mp-2420761), last_updated=datetime.datetime(2018, 12, 19, 22, 10, 16, 902000)),
 PropertyOrigin(name='absorption', task_id=MPID(mp-2420761), last_updated=datetime.datetime(2024, 11, 22, 6, 29, 0, 785000))]

When we see the dielectric task above, it shows MPID(mp-2420761) and datetime.datetime(2021, 3, 13, 17, 36, 55, 731000)).

However, when we see the Calculations, it doesn't belong to the GGA DFPT Dielectric, i.e., mp-1141549 with Last Updated | December 19, 2018, but to the GGA Deformation, i.e., mp-2420761 with Last Updated | October 07, 2023.

Thus, we also have slightly different structures. This example represents just one case, leading me to suspect that all of the dielectric task ID mappings may be wrong.

Expected Behavior

[...
PropertyOrigin(name='dielectric', task_id=MPID(mp-1141549), last_updated=datetime.datetime(2018, 12, 19, 22, 10, 16, 902000)),
...]

Minimal example

with MPRester(api_key) as mpr:
    docs = mpr.materials.summary.search(material_ids='mp-16236')
docs[0].origins

Relevant files to reproduce this bug

No response

@Nokimann Nokimann added the bug label Dec 23, 2024
@DanielYang59
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@Nokimann Hi thanks for reporting, this sounds like a MP API issue, if that's the case, could you please open this issue on the API repo?

@tschaume Not sure if you could transfer the issue?

@Nokimann
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@DanielYang59

I opened this problem on MP API, so I'll close it.

@DanielYang59
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Thanks for reporting and sorry for the trouble, I don't have access to transfer the issue for you :)

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