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✨ Add the XML schema for Quantum ESPRESSO v7.3.1 pw.x #1040

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merged 4 commits into from
Sep 27, 2024
Merged

✨ Add the XML schema for Quantum ESPRESSO v7.3.1 pw.x #1040

merged 4 commits into from
Sep 27, 2024

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mbercx
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@mbercx mbercx commented Jul 24, 2024

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mbercx commented Jul 24, 2024

@npaulish could you give this a spin for a small test system and send me the files? :))

@mbercx mbercx force-pushed the new/qe-v7.3.1-support branch from 7c4fbb1 to ec974d1 Compare July 24, 2024 14:50
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mbercx commented Jul 24, 2024

@Minotakm I've added you to the repo as a collaborator. Once you accept, you can review this PR so you understand how to add support for new QE versions.

@mbercx mbercx requested a review from Minotakm July 25, 2024 09:21
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Minotakm reviewed Jul 26, 2024
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Hey @mbercx and @npaulish thanks for the changes 😄 . Is it possible to add the aiida.out and the data-file-schema.xml on the tests/parsers/fixtures/pw folder in a new folder called default_xml_<schema_date> ?

@mbercx mbercx force-pushed the new/qe-v7.3.1-support branch 2 times, most recently from 6638a2f to e3c8c41 Compare July 29, 2024 11:18
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I think that now everything is fine. Thanks @mbercx 😄

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mbercx commented Jul 29, 2024

Almost, forgot to regenerate pytest regression file to latest (more compact) test files.

@mbercx mbercx marked this pull request as ready for review July 29, 2024 11:50
@mbercx mbercx requested a review from Minotakm July 29, 2024 11:55
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mbercx commented Jul 29, 2024

Ok, fully ready for review now 👍

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Seems that everything is alright. Thanks @mbercx

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This works also for me, is it ready to be merged?

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mbercx commented Sep 27, 2024

Apologies @rikigigi, seems we forgot to finalise this in the end. Let me rebase and get it merged!

@mbercx mbercx force-pushed the new/qe-v7.3.1-support branch from 7bc1863 to 2987c8b Compare September 27, 2024 07:45
@mbercx mbercx merged commit 57e7463 into aiidateam:main Sep 27, 2024
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thank you! :-)

@mbercx mbercx deleted the new/qe-v7.3.1-support branch October 2, 2024 08:28
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@mbercx @rikigigi @Minotakm