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icsd plugin: determine is_theoretical #5868

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merged 3 commits into from
Jan 31, 2023

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eimrek
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@eimrek eimrek commented Jan 25, 2023

This PR adds an extra {"is_theoretical": True/False} for ICSD entries queried from the MySQL database.

Couple of notes:

  • The new ICSD interface (from 2021 onward) is not supported by this plugin. The latest supported version should be 2020.
  • There's two ways to query: based on the web interface and the MySQL database. This PR ONLY adds the is_theoretical extra to the MySQL query, not a query done through the web interface.

@eimrek eimrek requested a review from mbercx January 25, 2023 09:49
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Thanks @eimrek . First off I have a question about the high-level approach

aiida/tools/dbimporters/plugins/icsd.py Outdated Show resolved Hide resolved
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@eimrek eimrek requested a review from sphuber January 26, 2023 21:00
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sphuber commented Jan 30, 2023

Thanks a lot @eimrek . The changes now look good to me. The only thing really missing is some kind of test, but I realise this is tricky for this case. Could you at least confirm to me that you have tried this version of the code with an actual ICSD server? If so I think we can merge it.

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eimrek commented Jan 30, 2023

thanks @sphuber for the check. Yes, everything seemed to work correctly after some light testing with an ICSD mysql server.

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Thanks a lot @eimrek

@sphuber sphuber merged commit 28dfd9a into aiidateam:main Jan 31, 2023
@eimrek eimrek deleted the icsd-importer-impr branch January 31, 2023 10:07
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2 participants