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Modify package versions and constraints in pyproject.toml#492

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JaGeo wants to merge 21 commits into
mainfrom
JaGeo-patch-15
Open

Modify package versions and constraints in pyproject.toml#492
JaGeo wants to merge 21 commits into
mainfrom
JaGeo-patch-15

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@JaGeo

@JaGeo JaGeo commented Apr 13, 2026

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Updated package versions and conditions for compatibility with Python 3.12.

Let's see if quippy now installs correctly....

JaGeo and others added 7 commits April 13, 2026 18:32
Updated package versions and conditions for compatibility with Python 3.12.

Let's see if quippy now installs correctly....
Comment out ASE version constraints for Python 3.12 compatibility.
Comment out quippy-ase dependencies and update hiphive entry.
@JaGeo

JaGeo commented Apr 15, 2026

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Note: this will only be merged after #485 and after a release of a new version.

I will try to do the following

  • Keep Python 3.10 support for now
  • Update Python 3.11 and 3.12 to newer code versions of atomomate2 and ML potentials
  • make ML potential installations as independent as possible
  • For now, keep GAP as default and additionally allow for one torch-related depencency.

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