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mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation
https://gmso.mosdef.org
MIT License
53 stars 32 forks source link

Add python 3.12 to tests and environment #818

Closed chrisjonesBSU closed 1 month ago

chrisjonesBSU commented 2 months ago

Once https://github.com/mosdef-hub/mbuild/pull/1180 passes I think we should do the same here; adding python 3.12 to the CI workflow, updating the .yml files to include python 3.12 and make sure the feedstock for the next release includes 3.12 as well.

Also in the PR linked, I mention how macOS-latest is now an ARM based image of Mac, so if we want to test both ARM and intel we'll have to add macOS-13 to the os-matrix, we should probably do that here as well.

chrisjonesBSU commented 2 months ago

Before we can do this, we might have to make a new release of mBuild. If we try to install mbuild from anaconda with python pinned at 3.12 we'll get mbuild 0.16.4 which won't work with python 3.12.

chrisjonesBSU commented 2 months ago

Another thing to remember for this is the changes to the MacOS images used in the CI workflow. If we want to test MacOS x86 we need to add macos-13 to the os-matrix.