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[Bug]: Wrong mapping of dielectric tasks in the mp-api #960

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Nokimann opened this issue Dec 23, 2024 · 0 comments
Open
1 of 3 tasks

[Bug]: Wrong mapping of dielectric tasks in the mp-api #960

Nokimann opened this issue Dec 23, 2024 · 0 comments
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@Nokimann
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Nokimann commented Dec 23, 2024

Code snippet

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))]

What happened?

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.

Version

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

Which OS?

  • MacOS
  • Windows
  • Linux

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