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Update to metatensor-torch v0.5.5 #1108

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merged 1 commit into from
Sep 3, 2024

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@Luthaf Luthaf commented Sep 3, 2024

Description

The main change is that there is now an official "features" output that we can use to pass CV, instead of the custom "plumed::cv" output. The code still accepts models using the previous names, but outputs a deprecation warning.

This PR also adds a link to a page in metatensor documentation that is not yet online, but will be as soon as metatensor/metatensor#726 is merged.

Type of contribution
  • changes to code or doc authored by PLUMED developers, or additions of code in the core or within the default modules
  • changes to a module not authored by you
  • new module contribution or edit of a module authored by you
Copyright
  • I agree to transfer the copyright of the code I have written to the PLUMED developers or to the author of the code I am modifying.
  • the module I added or modified contains a COPYRIGHT file with the correct license information. Code should be released under an open source license. I also used the command cd src && ./header.sh mymodulename in order to make sure the headers of the module are correct.
Tests
  • I added a new regtest or modified an existing regtest to validate my changes.
  • I verified that all regtests are passed successfully on GitHub Actions.

The main change is that there is now an official "features" output that we
can use to pass CV, instead of the custom "plumed::cv" output. The code still
accepts models using the previous names, but outputs a deprecation warning.
@GiovanniBussi GiovanniBussi merged commit 09709be into plumed:master Sep 3, 2024
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@Luthaf Luthaf deleted the update-metatensor branch September 3, 2024 15:56
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Luthaf commented Sep 3, 2024

Thanks @GiovanniBussi!

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2 participants